#------------------------------------------------------------------------------
#$Date: 2021-04-26 20:55:38 +0300 (Mon, 26 Apr 2021) $
#$Revision: 264550 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/92/7219230.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7219230
loop_
_publ_author_name
'Gonçalves, R. F.'
'Cavalcante, L. S.'
'Nogueira, I. C.'
'Longo, E.'
'Godinho, M. J.'
'Sczancoski, J. C.'
'Mastelaro, V. R.'
'Pinatti, I. M.'
'Rosa, I. L. V.'
'Marques, A. P. A.'
_publ_section_title
;
 Rietveld refinement, cluster modelling, growth mechanism and
 photoluminescence properties of CaWO4:Eu3+microcrystals
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1654
_journal_paper_doi               10.1039/C4CE02279C
_journal_volume                  17
_journal_year                    2015
_chemical_compound_source        Scheelite
_chemical_formula_analytical     'Ca0.99 Eu0.01 04 W'
_chemical_formula_moiety         'Ca0.99 Eu0.01 04 W'
_chemical_formula_structural     'Ca0.99 Eu0.01 04 W'
_chemical_formula_sum            'Ca0.99 Eu0.01 O4 W'
_chemical_formula_weight         289.12
_chemical_melting_point          1890
_chemical_name_common            'Calcium europium tungstate'
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_audit_creation_date             2014-08-13T15:20
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2014-12-23 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.24701(5)
_cell_length_b                   5.24701
_cell_length_c                   11.38460(18)
_cell_measurement_temperature    298
_cell_volume                     313.431(6)
_computing_data_collection       Jade
_computing_data_reduction        Jade
_computing_structure_refinement  GSAS
_computing_structure_solution    xx
_diffrn_ambient_temperature      298
_diffrn_detector                 scintillation
_diffrn_detector_type            scintillation
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_radiation_monochromator  xx
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_diffrn_source                   Cu
_diffrn_source_target            Cu
_diffrn_source_type              Copper
_exptl_absorpt_correction_T_max  0.98087
_exptl_absorpt_correction_T_min  0.56812
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 3
 Surface roughness abs. correction (Suortti)
Terms =     0.30338        0.21029    
Correction is refined.
;
_exptl_crystal_density_diffrn    6.12
_exptl_crystal_density_meas      6.12
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             276
_pd_block_id                     2014-08-13T15:20|1%EU|Icamira|Rigaku
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_char_particle_morphology     irregular
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        110.0
_pd_meas_2theta_range_min        10.0
_pd_meas_number_of_points        5001
_pd_meas_scan_method             disp
_pd_phase_name
'from C:/Ref_CaWO4/CW-1%Eu/EntryWithCollCode18135.cif'
_pd_prep_cool_rate               1
_pd_prep_pressure                100
_pd_prep_temperature             298
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        110.0
_pd_proc_2theta_range_min        10.0
_pd_proc_info_data_reduction     Jade
_pd_proc_info_datetime           2014-10-03T18:12:29
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 17 terms.
 Shifted Chebyshev function of 1st kind
      1:    216.571     2:   -89.1242     3:    30.3881     4:   -48.1585    
      5:    14.2991     6:   -14.3344     7:    12.5820     8:   -18.5511    
      9:    12.2435    10:   -7.32233    11:   0.212904    12:    17.7813    
     13:    2.69869    14:   -6.44819    15:    15.0557    16:    5.72997    
     17:    6.65659    
;
_pd_proc_ls_peak_cutoff          0.00030
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  17 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 Peak tails are ignored  where the intensity is below 0.0003 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_number_of_points        5001
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.24
_refine_ls_goodness_of_fit_ref   2.24
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0326
_refine_ls_R_Fsqd_factor         0.04681
_refine_ls_shift/su_max          0.13
_refine_ls_shift/su_mean         0.02
_refine_ls_wR_factor_gt          0.0729
_reflns_d_resolution_high        0.944
_reflns_d_resolution_low         4.765
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_total             204
_cod_data_source_file            c4ce02279c2.cif
_cod_data_source_block           1%EU_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (49
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (186
times).

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7219229--7219232.cif.

 Removed the _chemical_name_systematic data item since
 it had an incorrect value 'xx'.

 Antanas Vaitkus,
 2021-04-26
;
_cod_original_cell_volume        313.431(8)
_cod_original_sg_symbol_Hall     -I4ad
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7219230
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y+3/4,+x+1/4,+z+1/4
3 -x+1/2,-y,+z+1/2
4 +y+3/4,-x+3/4,+z+3/4
-1 -x,-y,-z
-2 +y+1/4,-x+3/4,-z+3/4
-3 +x+1/2,+y,-z+1/2
-4 -y+1/4,+x+1/4,-z+1/4
101 +x+1/2,+y+1/2,+z+1/2
102 -y+1/4,+x+3/4,+z+3/4
103 -x,-y+1/2,+z
104 +y+1/4,-x+1/4,+z+1/4
-101 -x+1/2,-y+1/2,-z+1/2
-102 +y+3/4,-x+1/4,-z+1/4
-103 +x,+y+1/2,-z
-104 -y+3/4,+x+3/4,-z+3/4
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Ca Ca1 0.0 0.25 0.625 0.98967 Uiso 0.01807 4
W W1 0.0 0.25 0.125 1.0 Uiso 0.02085 4
O O1 0.14411 0.01692 0.20586 1.0 Uiso 0.03359 16
Eu EU4 0.0 0.25 0.625 0.01059 Uiso 0.02207 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Ca 3.959 0.000 0.000 15.6348 -0.0074 7.95180 0.60890 8.43720 10.3116 0.85370
25.9905 -14.875 International_Tables_Vol_C
W 4.0 0.000 0.000 29.4936 1.42755 19.3763 0.10462 13.0544 5.93667 5.06412
11.1972 1.01074 International_Tables_Vol_C
O 16.0 0.000 0.000 3.76936 15.0797 2.53342 6.30430 1.91579 40.3445 1.55094
0.31291 0.22789 International_Tables_Vol_C
Eu 0.042 0.000 0.000 24.6274 2.38790 19.0886 0.19420 13.7603 13.7546 2.92270
123.174 2.57450 International_Tables_Vol_C
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_type
_diffrn_radiation_wavelength_id
1.540500 1.000 CuK\a 1
1.544300 0.500 CuK\a 2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ca1 Ca1 Ca1 85.3381(10) 2_455 2_555 n
Ca1 Ca1 Ca1 122.7271(6) 2_455 4_444 n
Ca1 Ca1 Ca1 122.7271(6) 2_455 4_454 n
Ca1 Ca1 O1 100.7655(10) 2_455 2_455 n
Ca1 Ca1 O1 103.5706(8) 2_455 3_555 n
Ca1 Ca1 O1 39.4762(4) 2_455 -1_556 n
Ca1 Ca1 O1 130.39540(10) 2_455 -2_555 n
Ca1 Ca1 O1 39.2712 2_455 101_455 n
Ca1 Ca1 O1 83.7686(6) 2_455 -104_445 n
Ca1 Ca1 EU4 0.0 2_455 2_455 n
Ca1 Ca1 EU4 85.3381(10) 2_455 2_555 n
Ca1 Ca1 EU4 122.7271(6) 2_455 4_444 n
Ca1 Ca1 EU4 122.7271(6) 2_455 4_454 n
Ca1 Ca1 Ca1 122.7271(6) 2_555 4_444 n
Ca1 Ca1 Ca1 122.7271(6) 2_555 4_454 n
Ca1 Ca1 O1 161.20880(20) 2_555 2_455 n
Ca1 Ca1 O1 39.2712 2_555 3_555 n
Ca1 Ca1 O1 68.8015(8) 2_555 -1_556 n
Ca1 Ca1 O1 83.7686(6) 2_555 -2_555 n
Ca1 Ca1 O1 103.5706(8) 2_555 101_455 n
Ca1 Ca1 O1 130.39540(10) 2_555 -104_445 n
Ca1 Ca1 EU4 85.3381(10) 2_555 2_455 n
Ca1 Ca1 EU4 0.0 2_555 2_555 n
Ca1 Ca1 EU4 122.7271(6) 2_555 4_444 n
Ca1 Ca1 EU4 122.7271(6) 2_555 4_454 n
Ca1 Ca1 Ca1 85.3381(10) 4_444 4_454 n
Ca1 Ca1 O1 68.8015(8) 4_444 2_455 n
Ca1 Ca1 O1 83.7686(6) 4_444 3_555 n
Ca1 Ca1 O1 100.7655(10) 4_444 -1_556 n
Ca1 Ca1 O1 103.5706(8) 4_444 -2_555 n
Ca1 Ca1 O1 130.39540(10) 4_444 101_455 n
Ca1 Ca1 O1 39.2712 4_444 -104_445 n
Ca1 Ca1 EU4 122.7271(6) 4_444 2_455 n
Ca1 Ca1 EU4 122.7271(6) 4_444 2_555 n
Ca1 Ca1 EU4 0.0 4_444 4_444 n
Ca1 Ca1 EU4 85.3381(10) 4_444 4_454 n
Ca1 Ca1 O1 39.4762(4) 4_454 2_455 n
Ca1 Ca1 O1 130.39540(10) 4_454 3_555 n
Ca1 Ca1 O1 161.20880(20) 4_454 -1_556 n
Ca1 Ca1 O1 39.2712 4_454 -2_555 n
Ca1 Ca1 O1 83.7686(6) 4_454 101_455 n
Ca1 Ca1 O1 68.8015(8) 4_454 104_333 n
Ca1 Ca1 O1 103.5706(8) 4_454 -104_445 n
Ca1 Ca1 EU4 122.7271(6) 4_454 2_455 n
Ca1 Ca1 EU4 122.7271(6) 4_454 2_555 n
Ca1 Ca1 EU4 85.3381(10) 4_454 4_444 n
Ca1 Ca1 EU4 0.0 4_454 4_454 n
O1 Ca1 O1 150.33521(10) 2_455 3_555 n
O1 Ca1 O1 126.4493(6) 2_455 -1_556 n
O1 Ca1 O1 78.7474(5) 2_455 -2_555 n
O1 Ca1 O1 72.3400(9) 2_455 101_455 n
O1 Ca1 O1 68.25770(30) 2_455 -104_445 n
O1 Ca1 EU4 100.7655(10) 2_455 2_455 n
O1 Ca1 EU4 161.20880(20) 2_455 2_555 n
O1 Ca1 EU4 68.8015(8) 2_455 4_444 n
O1 Ca1 EU4 39.4762(4) 2_455 4_454 n
O1 Ca1 O1 68.25770(30) 3_555 -1_556 n
O1 Ca1 O1 97.73540(20) 3_555 -2_555 n
O1 Ca1 O1 136.9537(7) 3_555 101_455 n
O1 Ca1 O1 97.73540(20) 3_555 -104_445 n
O1 Ca1 EU4 103.5706(8) 3_555 2_455 n
O1 Ca1 EU4 39.2712 3_555 2_555 n
O1 Ca1 EU4 83.7686(6) 3_555 4_444 n
O1 Ca1 EU4 130.39540(10) 3_555 4_454 n
O1 Ca1 O1 150.33521(10) -1_556 -2_555 n
O1 Ca1 O1 78.7474(5) -1_556 101_455 n
O1 Ca1 O1 72.3400(9) -1_556 -104_445 n
O1 Ca1 EU4 39.4762(4) -1_556 2_455 n
O1 Ca1 EU4 68.8015(8) -1_556 2_555 n
O1 Ca1 EU4 100.7655(10) -1_556 4_444 n
O1 Ca1 EU4 161.20880(20) -1_556 4_454 n
O1 Ca1 O1 97.73540(20) -2_555 101_455 n
O1 Ca1 O1 136.9537(7) -2_555 -104_445 n
O1 Ca1 EU4 39.2712 -2_766 4_454 n
O1 Ca1 O1 97.73540(20) 101_455 -104_445 n
O1 Ca1 EU4 39.2712 101_455 2_455 n
O1 Ca1 EU4 103.5706(8) 101_455 2_555 n
O1 Ca1 EU4 130.39540(10) 101_455 4_444 n
O1 Ca1 EU4 83.7686(6) 101_455 4_454 n
O1 Ca1 EU4 68.8015(8) 104_544 4_454 n
O1 Ca1 EU4 83.7686(6) -104_656 2_455 n
O1 Ca1 EU4 39.2712 -104_656 4_444 n
EU4 Ca1 EU4 85.3381(10) 2_455 2_555 n
EU4 Ca1 EU4 122.7271(6) 2_455 4_444 n
EU4 Ca1 EU4 122.7271(6) 2_455 4_454 n
EU4 Ca1 EU4 122.7271(6) 2_555 4_444 n
EU4 Ca1 EU4 122.7271(6) 2_555 4_454 n
EU4 Ca1 EU4 85.3381(10) 4_444 4_454 n
O1 W1 O1 106.9008(5) 1_555 -4_555 n
Ca1 O1 Ca1 101.2526(5) 3_554 4_444 n
Ca1 O1 W1 122.1154(8) 3_554 1_555 n
Ca1 O1 EU4 0.0 3_554 3_554 n
Ca1 O1 EU4 101.2526(5) 3_554 4_444 n
Ca1 O1 W1 133.08730(30) 4_444 1_555 n
Ca1 O1 EU4 101.2526(5) 4_444 3_554 n
Ca1 O1 EU4 0.0 4_444 4_444 n
W1 O1 EU4 122.1154(8) 1_555 3_554 n
W1 O1 EU4 133.08730(30) 1_555 4_444 n
EU4 O1 EU4 101.2526(5) 3_554 4_444 n
Ca1 EU4 Ca1 85.3381(10) 2_455 2_555 n
Ca1 EU4 Ca1 122.7271(6) 2_455 4_444 n
Ca1 EU4 Ca1 122.7271(6) 2_455 4_454 n
Ca1 EU4 O1 100.7655(10) 2_455 2_455 n
Ca1 EU4 O1 103.5706(8) 2_455 3_555 n
Ca1 EU4 O1 39.4762(4) 2_455 -1_556 n
Ca1 EU4 O1 130.39540(10) 2_455 -2_555 n
Ca1 EU4 O1 39.2712 2_455 101_455 n
Ca1 EU4 O1 83.7686(6) 2_455 -104_445 n
Ca1 EU4 EU4 0.0 2_455 2_455 n
Ca1 EU4 EU4 85.3381(10) 2_455 2_555 n
Ca1 EU4 EU4 122.7271(6) 2_455 4_444 n
Ca1 EU4 EU4 122.7271(6) 2_455 4_454 n
Ca1 EU4 Ca1 122.7271(6) 2_555 4_444 n
Ca1 EU4 Ca1 122.7271(6) 2_555 4_454 n
Ca1 EU4 O1 161.20880(20) 2_555 2_455 n
Ca1 EU4 O1 39.2712 2_555 3_555 n
Ca1 EU4 O1 68.8015(8) 2_555 -1_556 n
Ca1 EU4 O1 83.7686(6) 2_555 -2_555 n
Ca1 EU4 O1 103.5706(8) 2_555 101_455 n
Ca1 EU4 O1 130.39540(10) 2_555 -104_445 n
Ca1 EU4 EU4 85.3381(10) 2_555 2_455 n
Ca1 EU4 EU4 0.0 2_555 2_555 n
Ca1 EU4 EU4 122.7271(6) 2_555 4_444 n
Ca1 EU4 EU4 122.7271(6) 2_555 4_454 n
Ca1 EU4 Ca1 85.3381(10) 4_444 4_454 n
Ca1 EU4 O1 68.8015(8) 4_444 2_455 n
Ca1 EU4 O1 83.7686(6) 4_444 3_555 n
Ca1 EU4 O1 100.7655(10) 4_444 -1_556 n
Ca1 EU4 O1 103.5706(8) 4_444 -2_555 n
Ca1 EU4 O1 130.39540(10) 4_444 101_455 n
Ca1 EU4 O1 39.2712 4_444 -104_445 n
Ca1 EU4 EU4 122.7271(6) 4_444 2_455 n
Ca1 EU4 EU4 122.7271(6) 4_444 2_555 n
Ca1 EU4 EU4 0.0 4_444 4_444 n
Ca1 EU4 EU4 85.3381(10) 4_444 4_454 n
Ca1 EU4 O1 39.4762(4) 4_454 2_455 n
Ca1 EU4 O1 130.39540(10) 4_454 3_555 n
Ca1 EU4 O1 161.20880(20) 4_454 -1_556 n
Ca1 EU4 O1 39.2712 4_454 -2_555 n
Ca1 EU4 O1 83.7686(6) 4_454 101_455 n
Ca1 EU4 O1 68.8015(8) 4_454 104_333 n
Ca1 EU4 O1 103.5706(8) 4_454 -104_445 n
Ca1 EU4 EU4 122.7271(6) 4_454 2_455 n
Ca1 EU4 EU4 122.7271(6) 4_454 2_555 n
Ca1 EU4 EU4 85.3381(10) 4_454 4_444 n
Ca1 EU4 EU4 0.0 4_454 4_454 n
O1 EU4 O1 150.33521(10) 2_455 3_555 n
O1 EU4 O1 126.4493(6) 2_455 -1_556 n
O1 EU4 O1 78.7474(5) 2_455 -2_555 n
O1 EU4 O1 72.3400(9) 2_455 101_455 n
O1 EU4 O1 68.25770(30) 2_455 -104_445 n
O1 EU4 EU4 100.7655(10) 2_455 2_455 n
O1 EU4 EU4 161.20880(20) 2_455 2_555 n
O1 EU4 EU4 68.8015(8) 2_455 4_444 n
O1 EU4 EU4 39.4762(4) 2_455 4_454 n
O1 EU4 O1 68.25770(30) 3_555 -1_556 n
O1 EU4 O1 97.73540(20) 3_555 -2_555 n
O1 EU4 O1 136.9537(7) 3_555 101_455 n
O1 EU4 O1 97.73540(20) 3_555 -104_445 n
O1 EU4 EU4 103.5706(8) 3_555 2_455 n
O1 EU4 EU4 39.2712 3_555 2_555 n
O1 EU4 EU4 83.7686(6) 3_555 4_444 n
O1 EU4 EU4 130.39540(10) 3_555 4_454 n
O1 EU4 O1 150.33521(10) -1_556 -2_555 n
O1 EU4 O1 78.7474(5) -1_556 101_455 n
O1 EU4 O1 72.3400(9) -1_556 -104_445 n
O1 EU4 EU4 39.4762(4) -1_556 2_455 n
O1 EU4 EU4 68.8015(8) -1_556 2_555 n
O1 EU4 EU4 100.7655(10) -1_556 4_444 n
O1 EU4 EU4 161.20880(20) -1_556 4_454 n
O1 EU4 O1 97.73540(20) -2_555 101_455 n
O1 EU4 O1 136.9537(7) -2_555 -104_445 n
O1 EU4 EU4 39.2712 -2_766 4_454 n
O1 EU4 O1 97.73540(20) 101_455 -104_445 n
O1 EU4 EU4 39.2712 101_455 2_455 n
O1 EU4 EU4 103.5706(8) 101_455 2_555 n
O1 EU4 EU4 130.39540(10) 101_455 4_444 n
O1 EU4 EU4 83.7686(6) 101_455 4_454 n
O1 EU4 EU4 83.7686(6) -104_656 2_455 n
O1 EU4 EU4 39.2712 -104_656 4_444 n
EU4 EU4 EU4 85.3381(10) 2_455 2_555 n
EU4 EU4 EU4 122.7271(6) 2_455 4_444 n
EU4 EU4 EU4 122.7271(6) 2_455 4_454 n
EU4 EU4 EU4 122.7271(6) 2_555 4_444 n
EU4 EU4 EU4 122.7271(6) 2_555 4_454 n
EU4 EU4 EU4 85.3381(10) 4_444 4_454 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 Ca1 3.87083(4) 2_455 n
Ca1 Ca1 3.87083(4) 2_555 n
Ca1 Ca1 3.87083(4) 4_444 n
Ca1 Ca1 3.87083(4) 4_454 n
Ca1 W1 3.710200(30) 3_455 n
Ca1 W1 3.710200(30) 3_465 n
Ca1 W1 3.710200(30) 3_555 n
Ca1 W1 3.710200(30) 3_565 n
Ca1 O1 2.498230(30) 2_455 n
Ca1 O1 2.509150(20) 3_555 n
Ca1 O1 2.498230(30) -1_556 n
Ca1 O1 2.509150(20) -2_555 n
Ca1 O1 2.509150(20) 101_455 n
Ca1 O1 2.498230(30) 104_555 n
Ca1 EU4 3.87083(4) 2_455 n
Ca1 EU4 3.87083(4) 2_555 n
Ca1 EU4 3.87083(4) 4_444 n
Ca1 EU4 3.87083(4) 4_454 n
W1 Ca1 3.710200(30) 3_454 n
W1 Ca1 3.710200(30) 3_464 n
W1 Ca1 3.710200(30) 3_554 n
W1 Ca1 3.710200(30) 3_564 n
W1 EU4 3.710200(30) 3_454 n
W1 EU4 3.710200(30) 3_464 n
W1 EU4 3.710200(30) 3_554 n
W1 EU4 3.710200(30) 3_564 n
O1 Ca1 2.509150(20) 3_554 n
O1 Ca1 2.498230(30) 4_444 n
O1 W1 1.707310(10) 1_555 n
O1 EU4 2.509150(20) 3_554 n
O1 EU4 2.498230(30) 4_444 n
EU4 Ca1 3.87083(4) 2_455 n
EU4 Ca1 3.87083(4) 2_555 n
EU4 Ca1 3.87083(4) 4_444 n
EU4 Ca1 3.87083(4) 4_454 n
EU4 W1 3.710200(30) 3_455 n
EU4 W1 3.710200(30) 3_465 n
EU4 W1 3.710200(30) 3_555 n
EU4 W1 3.710200(30) 3_565 n
EU4 O1 2.498230(30) 2_455 n
EU4 O1 2.509150(20) 3_555 n
EU4 O1 2.498230(30) -1_556 n
EU4 O1 2.509150(20) -2_555 n
EU4 O1 2.509150(20) 101_455 n
EU4 O1 2.498230(30) 104_555 n
EU4 EU4 3.87083(4) 2_455 n
EU4 EU4 3.87083(4) 2_555 n
EU4 EU4 3.87083(4) 4_444 n
EU4 EU4 3.87083(4) 4_454 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
481.0 0.002079 471.13498 471.12720
461.0 0.002169 468.48422 468.47668
414.0 0.002415 465.87952 465.87219
446.0 0.002242 463.31982 463.31287
469.0 0.002132 460.80499 460.79822
433.0 0.002309 458.33374 458.32730
447.0 0.002237 455.90591 455.89963
451.0 0.002217 453.52020 453.51425
445.0 0.002247 451.17645 451.17078
439.0 0.002278 448.87384 448.86835
456.0 0.002193 446.61166 446.60638
413.0 0.002421 444.38904 444.38400
407.0 0.002457 442.20575 442.20093
401.0 0.002494 440.06079 440.05621
431.0 0.002320 437.95380 437.94940
442.0 0.002262 435.88388 435.87970
415.0 0.002410 433.85071 433.84668
467.0 0.002141 431.85336 431.84958
416.0 0.002404 429.89154 429.88794
407.0 0.002457 427.96436 427.96097
432.0 0.002315 426.07153 426.06830
433.0 0.002309 424.21222 424.20911
409.0 0.002445 422.38599 422.38312
418.0 0.002392 420.59216 420.58948
457.0 0.002188 418.83041 418.82782
401.0 0.002494 417.09982 417.09747
447.0 0.002237 415.40018 415.39795
410.0 0.002439 413.73083 413.72879
402.0 0.002488 412.09122 412.08926
434.0 0.002304 410.48093 410.47910
418.0 0.002392 408.89920 408.89758
395.0 0.002532 407.34579 407.34427
401.0 0.002494 405.82010 405.81870
417.0 0.002398 404.32162 404.32034
413.0 0.002421 402.84979 402.84863
395.0 0.002532 401.40424 401.40326
379.0 0.002639 399.98450 399.98358
400.0 0.002500 398.59012 398.58926
402.0 0.002488 397.22037 397.21967
400.0 0.002500 395.87515 395.87454
376.0 0.002660 394.55377 394.55331
376.0 0.002660 393.25595 393.25558
418.0 0.002392 391.98108 391.98080
399.0 0.002506 390.72897 390.72873
393.0 0.002545 389.49893 389.49881
388.0 0.002577 388.29071 388.29065
414.0 0.002415 387.10376 387.10379
384.0 0.002604 385.93777 385.93790
403.0 0.002481 384.79236 384.79251
393.0 0.002545 383.66708 383.66733
412.0 0.002427 382.56146 382.56183
393.0 0.002545 381.47525 381.47568
407.0 0.002457 380.40805 380.40854
405.0 0.002469 379.35938 379.35995
394.0 0.002538 378.32895 378.32965
382.0 0.002618 377.31647 377.31714
396.0 0.002525 376.32147 376.32220
381.0 0.002625 375.34360 375.34439
400.0 0.002500 374.38257 374.38339
383.0 0.002611 373.43796 373.43878
376.0 0.002660 372.50943 372.51038
357.0 0.002801 371.59668 371.59772
363.0 0.002755 370.69949 370.70053
387.0 0.002584 369.81738 369.81845
372.0 0.002688 368.95001 368.95114
383.0 0.002611 368.09720 368.09836
361.0 0.002770 367.25851 367.25977
373.0 0.002681 366.43384 366.43506
378.0 0.002646 365.62271 365.62393
363.0 0.002755 364.82468 364.82602
356.0 0.002809 364.03979 364.04117
406.0 0.002463 363.26767 363.26898
380.0 0.002632 362.50790 362.50925
405.0 0.002469 361.76019 361.76160
374.0 0.002674 361.02441 361.02585
367.0 0.002725 360.30017 360.30170
374.0 0.002674 359.58737 359.58884
383.0 0.002611 358.88553 358.88708
376.0 0.002660 358.19461 358.19611
367.0 0.002725 357.51416 357.51572
363.0 0.002755 356.84412 356.84564
330.0 0.003030 356.18411 356.18561
376.0 0.002660 355.53381 355.53537
362.0 0.002762 354.89316 354.89478
350.0 0.002857 354.26193 354.26349
350.0 0.002857 353.63974 353.64136
365.0 0.002740 353.02646 353.02805
338.0 0.002959 352.42191 352.42349
350.0 0.002857 351.82574 351.82733
350.0 0.002857 351.23785 351.23944
364.0 0.002747 350.65799 350.65955
344.0 0.002907 350.08591 350.08749
351.0 0.002849 349.52145 349.52304
372.0 0.002688 348.96442 348.96603
347.0 0.002882 348.41455 348.41620
332.0 0.003012 347.87180 347.87341
332.0 0.003012 347.33594 347.33746
379.0 0.002639 346.80661 346.80814
328.0 0.003049 346.28369 346.28531
343.0 0.002915 345.76721 345.76874
366.0 0.002732 345.25671 345.25824
372.0 0.002688 344.75208 344.75369
313.0 0.003195 344.25342 344.25491
350.0 0.002857 343.76013 343.76166
355.0 0.002817 343.27240 343.27393
381.0 0.002625 342.78989 342.79138
353.0 0.002833 342.31250 342.31403
320.0 0.003125 341.84006 341.84149
344.0 0.002907 341.37238 341.37384
326.0 0.003067 340.90933 340.91080
353.0 0.002833 340.45084 340.45227
344.0 0.002907 339.99664 339.99808
344.0 0.002907 339.54666 339.54810
335.0 0.002985 339.10077 339.10217
346.0 0.002890 338.65884 338.66022
340.0 0.002941 338.22073 338.22205
336.0 0.002976 337.78619 337.78754
345.0 0.002899 337.35526 337.35654
305.0 0.003279 336.92764 336.92899
320.0 0.003125 336.50342 336.50470
365.0 0.002740 336.08237 336.08362
356.0 0.002809 335.66437 335.66553
341.0 0.002933 335.24924 335.25043
348.0 0.002874 334.83701 334.83813
326.0 0.003067 334.42737 334.42856
357.0 0.002801 334.02045 334.02155
329.0 0.003040 333.61591 333.61703
341.0 0.002933 333.21387 333.21497
336.0 0.002976 332.81403 332.81512
316.0 0.003165 332.41644 332.41748
346.0 0.002890 332.02087 332.02194
353.0 0.002833 331.62732 331.62839
366.0 0.002732 331.23566 331.23672
378.0 0.002646 330.84595 330.84689
351.0 0.002849 330.45786 330.45877
342.0 0.002924 330.07132 330.07227
323.0 0.003096 329.68646 329.68735
335.0 0.002985 329.30298 329.30386
341.0 0.002933 328.92090 328.92175
342.0 0.002924 328.54013 328.54099
362.0 0.002762 328.16071 328.16144
314.0 0.003185 327.78226 327.78305
306.0 0.003268 327.40491 327.40567
317.0 0.003155 327.02863 327.02936
318.0 0.003145 326.65326 326.65399
333.0 0.003003 326.27884 326.27948
334.0 0.002994 325.90512 330.59656
336.0 0.002976 325.53214 330.25616
343.0 0.002915 325.15991 329.91672
345.0 0.002899 324.78824 331.92703
314.0 0.003185 324.41714 331.60580
314.0 0.003185 324.04645 331.28555
308.0 0.003247 323.67627 330.96631
315.0 0.003175 323.30652 330.64801
319.0 0.003135 322.93716 330.33063
287.0 0.003484 322.56796 330.01401
294.0 0.003401 322.19913 329.69818
339.0 0.002950 321.83035 329.38318
336.0 0.002976 321.46182 329.06885
298.0 0.003356 321.09329 328.75525
304.0 0.003289 320.72482 328.44223
316.0 0.003165 320.35632 328.12985
343.0 0.002915 319.98785 327.81805
321.0 0.003115 319.61935 327.50684
332.0 0.003012 319.25061 327.19611
325.0 0.003077 318.88181 326.88583
368.0 0.002717 318.51282 326.57608
329.0 0.003040 318.14355 326.26672
315.0 0.003175 317.77414 325.95779
320.0 0.003125 317.40433 325.64929
334.0 0.002994 317.03421 325.34113
288.0 0.003472 316.66379 325.03336
318.0 0.003145 316.29303 324.72589
309.0 0.003236 315.92181 324.41873
314.0 0.003185 315.55014 324.11191
286.0 0.003497 315.17810 323.80539
284.0 0.00352 314.80554 323.49911
322.0 0.003106 314.43256 323.19318
291.0 0.003436 314.05890 322.88745
287.0 0.003484 313.68484 322.58197
338.0 0.002959 313.31018 322.27676
340.0 0.002941 312.93491 321.97177
354.0 0.002825 312.55902 321.66702
326.0 0.003067 312.18262 321.36252
315.0 0.003175 311.80548 321.05820
311.0 0.003215 311.42783 320.75415
303.0 0.003300 311.04941 320.45032
302.0 0.003311 310.67041 320.14673
297.0 0.003367 310.29065 319.84335
295.0 0.003390 309.91028 319.54025
288.0 0.003472 309.52917 319.23734
303.0 0.003300 309.14737 318.93475
327.0 0.003058 308.76486 318.63239
325.0 0.003077 308.38159 318.33026
307.0 0.003257 307.99759 318.02847
309.0 0.003236 307.61295 317.72693
313.0 0.003195 307.22745 317.42566
321.0 0.003115 306.84128 317.12479
286.0 0.003497 306.45435 316.82416
296.0 0.003378 306.06665 316.52393
300.0 0.003333 305.67819 316.22403
310.0 0.003226 305.28900 315.92447
312.0 0.003205 304.89908 315.62540
293.0 0.003413 304.50836 315.32666
292.0 0.003425 304.11688 315.02841
285.0 0.00351 303.72479 314.73059
302.0 0.003311 303.33182 314.43332
338.0 0.002959 302.93802 314.13647
309.0 0.003236 302.54361 313.84021
311.0 0.003215 302.14847 313.54449
309.0 0.003236 301.75272 313.24936
314.0 0.003185 301.35596 312.95483
313.0 0.003195 300.95871 312.66098
316.0 0.003165 300.56067 312.36777
289.0 0.003460 300.16193 312.07532
325.0 0.003077 299.76242 311.78357
313.0 0.003195 299.36221 311.49261
273.0 0.00366 298.96143 311.20245
289.0 0.003460 298.55997 310.91318
325.0 0.003077 298.15778 310.62476
305.0 0.003279 297.75494 310.33731
279.0 0.00358 297.35150 310.05078
307.0 0.003257 296.94739 309.76526
265.0 0.00377 296.54272 309.48080
301.0 0.003322 296.13742 309.19745
297.0 0.003367 295.73145 308.91522
307.0 0.003257 295.32492 308.63416
304.0 0.003289 294.91791 308.35434
289.0 0.003460 294.51022 308.07578
314.0 0.003185 294.10211 307.79858
316.0 0.003165 293.69339 307.52274
300.0 0.003333 293.28418 307.24832
318.0 0.003145 292.87454 306.97540
310.0 0.003226 292.46436 306.70404
296.0 0.003378 292.05374 306.43420
304.0 0.003289 291.64258 306.16605
272.0 0.00368 291.23102 305.89960
322.0 0.003106 290.81912 305.63495
271.0 0.00369 290.40668 305.37210
281.0 0.00356 289.99405 305.11115
295.0 0.003390 289.58087 304.85214
328.0 0.003049 289.16742 304.59515
303.0 0.003300 288.75369 304.34027
307.0 0.003257 288.33960 304.08755
285.0 0.00351 287.92514 303.83701
325.0 0.003077 287.51056 303.58881
318.0 0.003145 287.09558 303.34299
274.0 0.00365 286.68042 303.09955
296.0 0.003378 286.26498 302.85864
322.0 0.003106 285.84949 302.62039
293.0 0.003413 285.43378 302.38477
292.0 0.003425 285.01779 302.15189
315.0 0.003175 284.60175 301.92194
312.0 0.003205 284.18561 301.69485
291.0 0.003436 283.76938 301.47079
299.0 0.003344 283.35309 301.24985
297.0 0.003367 282.93671 301.03210
306.0 0.003268 282.52026 300.81760
263.0 0.00380 282.10391 300.60657
321.0 0.003115 281.68747 300.39896
302.0 0.003311 281.27109 300.19501
278.0 0.00360 280.85474 299.99463
314.0 0.003185 280.43854 299.79813
300.0 0.003333 280.02228 299.60547
315.0 0.003175 279.60632 299.41693
284.0 0.00352 279.19040 299.23239
311.0 0.003215 278.77469 299.05219
334.0 0.002994 278.35913 298.87625
293.0 0.003413 277.94379 298.70486
300.0 0.003333 277.52869 298.53809
305.0 0.003279 277.11377 298.37598
296.0 0.003378 276.69922 298.21878
313.0 0.003195 276.28497 298.06656
293.0 0.003413 275.87094 297.91949
303.0 0.003300 275.45737 297.77771
281.0 0.00356 275.04407 297.64130
302.0 0.003311 274.63123 297.51047
322.0 0.003106 274.21881 297.38538
275.0 0.00364 273.80670 297.26614
314.0 0.003185 273.39517 297.15298
322.0 0.003106 272.98407 297.04599
299.0 0.003344 272.57352 296.94540
300.0 0.003333 272.16336 296.85132
283.0 0.00353 271.75388 296.76401
301.0 0.003322 271.34494 296.68359
309.0 0.003236 270.93652 296.61035
292.0 0.003425 270.52887 296.54434
263.0 0.00380 270.12170 296.48584
324.0 0.003086 269.71524 296.43506
285.0 0.00351 269.30948 296.39218
330.0 0.003030 268.90439 296.35748
250.0 0.00400 268.50012 296.33115
343.0 0.002915 268.09647 296.31342
299.0 0.003344 267.69363 296.30450
292.0 0.003425 267.29169 296.30475
305.0 0.003279 266.89050 296.31430
326.0 0.003067 266.49008 296.33350
281.0 0.00356 266.09070 296.36255
335.0 0.002985 265.69199 296.40179
309.0 0.003236 265.29431 296.45154
317.0 0.003155 264.89749 296.51202
293.0 0.003413 264.50168 296.58359
274.0 0.00365 264.10684 296.66663
306.0 0.003268 263.71304 296.76135
314.0 0.003185 263.32019 296.86816
284.0 0.00352 262.92831 296.98740
320.0 0.003125 262.53757 297.11948
300.0 0.003333 262.14798 297.26480
280.0 0.00357 261.75940 297.42371
278.0 0.00360 261.37198 297.59659
322.0 0.003106 260.98569 297.78394
313.0 0.003195 260.60062 297.98621
332.0 0.003012 260.21667 298.20380
300.0 0.003333 259.83383 298.43719
296.0 0.003378 259.45242 298.68692
306.0 0.003268 259.07217 298.95358
327.0 0.003058 258.69321 299.23755
303.0 0.003300 258.31552 299.53946
339.0 0.002950 257.93909 299.85992
316.0 0.003165 257.56406 300.19955
302.0 0.003311 257.19037 300.55887
302.0 0.003311 256.81802 300.93869
330.0 0.003030 256.44705 301.33951
308.0 0.003247 256.07761 301.76227
335.0 0.002985 255.70949 302.20752
341.0 0.002933 255.34285 302.67612
336.0 0.002976 254.97762 303.16885
296.0 0.003378 254.61394 303.68658
348.0 0.002874 254.25179 304.23029
317.0 0.003155 253.89110 304.80072
316.0 0.003165 253.53191 305.39893
299.0 0.003344 253.17442 306.02600
315.0 0.003175 252.81842 306.68286
340.0 0.002941 252.46405 307.37073
336.0 0.002976 252.11125 308.09067
340.0 0.002941 251.76007 308.84393
309.0 0.003236 251.41060 309.63190
311.0 0.003215 251.06277 310.45575
323.0 0.003096 250.71663 311.31702
300.0 0.003333 250.37225 312.21710
316.0 0.003165 250.02954 313.15762
362.0 0.002762 249.68852 314.14014
344.0 0.002907 249.34929 315.16641
331.0 0.003021 249.01181 316.23828
354.0 0.002825 248.67622 317.35764
349.0 0.002865 248.34233 318.52646
302.0 0.003311 248.01025 319.74686
352.0 0.002841 247.68005 321.02112
355.0 0.002817 247.35168 322.35159
333.0 0.003003 247.02515 323.74072
361.0 0.002770 246.70052 325.19119
328.0 0.003049 246.37779 326.70578
333.0 0.003003 246.05695 328.28741
360.0 0.002778 245.73805 329.93927
383.0 0.002611 245.42110 331.66467
327.0 0.003058 245.10605 333.46707
380.0 0.002632 244.79303 335.35019
348.0 0.002874 244.48203 337.31812
343.0 0.002915 244.17294 339.37491
333.0 0.003003 243.86586 341.52515
351.0 0.002849 243.56082 343.77356
368.0 0.002717 243.25784 346.12531
366.0 0.002732 242.95688 348.58575
376.0 0.002660 242.65794 351.16064
342.0 0.002924 242.36118 353.85629
436.0 0.002294 242.06642 356.67923
371.0 0.002695 241.77379 359.63647
345.0 0.002899 241.48326 362.73575
373.0 0.002681 241.19487 365.98511
372.0 0.002688 240.90865 369.39325
405.0 0.002469 240.62451 372.96964
380.0 0.002632 240.34247 376.72424
399.0 0.002506 240.06267 380.66800
389.0 0.002571 239.78506 384.81262
406.0 0.002463 239.50964 389.17072
369.0 0.002710 239.23630 393.75589
440.0 0.002273 238.96532 398.58289
446.0 0.002242 238.69658 403.66776
410.0 0.002439 238.42993 409.02780
440.0 0.002273 238.16563 414.68173
458.0 0.002183 237.90349 420.65015
416.0 0.002404 237.64369 426.95520
445.0 0.002247 237.38617 433.62122
403.0 0.002481 237.13078 440.67465
467.0 0.002141 236.87779 448.14450
432.0 0.002315 236.62712 456.06256
468.0 0.002137 236.37868 464.46362
505.0 0.001980 236.13263 473.38596
513.0 0.001949 235.88878 482.87164
515.0 0.001942 235.64734 492.96729
474.0 0.002110 235.40820 503.72415
487.0 0.002053 235.17143 515.19910
532.0 0.001880 234.93698 527.45526
558.0 0.001792 234.70491 540.56274
549.0 0.001821 234.47522 554.59973
572.0 0.001748 234.24783 569.65350
531.0 0.001883 234.02286 585.82172
579.0 0.001727 233.80031 603.21405
585.0 0.001709 233.58008 621.95398
561.0 0.001783 233.36227 642.18060
621.0 0.001610 233.14680 664.05145
652.0 0.001534 232.93381 687.74530
637.0 0.001570 232.72316 713.46552
664.0 0.001506 232.51503 741.44446
708.0 0.001412 232.30922 771.94818
729.0 0.001372 232.10583 805.28284
771.0 0.001297 231.90494 841.80182
840.0 0.001190 231.70647 881.91522
855.0 0.001170 231.51038 926.10107
885.0 0.001130 231.31680 974.92108
987.0 0.001013 231.12561 1029.04102
1063.0 0.000941 230.93690 1089.26050
1182.0 0.000846 230.75064 1156.55640
1255.0 0.000797 230.56685 1232.14929
1404.0 0.000712 230.38547 1317.60596
1487.0 0.000672 230.20657 1414.99780
1628.0 0.000614 230.03018 1527.13867
1774.0 0.000564 229.85617 1657.93140
2066.0 0.000484 229.68468 1812.84851
2306.0 0.000434 229.51567 1999.55981
2706.0 0.000370 229.34906 2228.68408
2996.0 0.0003338 229.18501 2514.59863
3513.0 0.0002847 229.02333 2876.16479
4149.0 0.0002410 228.86421 3337.15576
4788.0 0.0002089 228.70760 3926.12012
5431.0 0.0001841 228.55336 4675.39111
6158.0 0.0001624 228.40170 5619.00098
7329.0 0.0001364 228.25244 6789.35889
8469.0 0.0001181 228.10573 8212.62598
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448.0 . . .
