#------------------------------------------------------------------------------
#$Date: 2021-04-26 20:55:38 +0300 (Mon, 26 Apr 2021) $
#$Revision: 264550 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/92/7219232.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_7219232
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     'Ca0.96 Eu0.04 O4 W'
_chemical_formula_moiety         'Ca0.96 Eu0.04 O4 W'
_chemical_formula_structural     'Ca0.96 Eu0.04 O4 W'
_chemical_formula_sum            'Ca0.96 Eu0.04 O4 W'
_chemical_formula_weight         292.08
_chemical_melting_point          1886
_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             2014-08-13T14:31
_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                   5.24682(4)
_cell_length_b                   5.24682
_cell_length_c                   11.38143(16)
_cell_measurement_temperature    298
_cell_volume                     313.321(5)
_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  0.97834
_exptl_absorpt_correction_T_min  0.68270
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 3
 Surface roughness abs. correction (Suortti)
Terms =     0.53915        0.37748    
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                     2014-08-13T14:31|4%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-4%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           2014-10-03T14:31:47
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  6 terms.
 Shifted Chebyshev function of 1st kind
      1:    235.825     2:   -96.3610     3:    58.8736     4:   -16.6930    
      5:    13.0885     6:    2.54907    
;
_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   1.97
_refine_ls_goodness_of_fit_ref   1.97
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0322
_refine_ls_R_Fsqd_factor         0.02350
_refine_ls_shift/su_max          0.10
_refine_ls_shift/su_mean         0.02
_refine_ls_wR_factor_gt          0.0633
_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           4%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 (183
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        313.321(7)
_cod_original_sg_symbol_Hall     -I4ad
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7219232
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 0.96289 Uiso 0.01306 4
W W1 0.0 0.25 0.125 1.0 Uiso 0.01342 4
O O1 0.15111 0.01461 0.2089 1.0 Uiso 0.02403 16
Eu EU1 0.0 0.25 0.625 0.03711 Uiso 0.03426 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 3.852 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 0.148 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 85.3519(9) 2_455 2_555 n
Ca1 Ca1 Ca1 122.7189(6) 2_455 4_444 n
Ca1 Ca1 Ca1 122.7189(6) 2_455 4_454 n
Ca1 Ca1 O1 100.4422(9) 2_455 2_455 n
Ca1 Ca1 O1 102.5059(7) 2_455 3_555 n
Ca1 Ca1 O1 38.8829(4) 2_455 -1_556 n
Ca1 Ca1 O1 131.33250(10) 2_455 -2_555 n
Ca1 Ca1 O1 38.6568 2_455 101_455 n
Ca1 Ca1 EU1 0.0 2_455 2_455 n
Ca1 Ca1 EU1 85.3519(9) 2_455 2_555 n
Ca1 Ca1 EU1 122.7189(6) 2_455 4_444 n
Ca1 Ca1 EU1 122.7189(6) 2_455 4_454 n
Ca1 Ca1 Ca1 122.7189(6) 2_555 4_444 n
Ca1 Ca1 Ca1 122.7189(6) 2_555 4_454 n
Ca1 Ca1 O1 160.29930(20) 2_555 2_455 n
Ca1 Ca1 O1 38.6568 2_555 3_555 n
Ca1 Ca1 O1 69.8621(7) 2_555 -1_556 n
Ca1 Ca1 O1 84.4873(6) 2_555 -2_555 n
Ca1 Ca1 O1 102.5059(7) 2_555 101_455 n
Ca1 Ca1 O1 131.33250(10) 2_555 -104_445 n
Ca1 Ca1 EU1 85.3519(9) 2_555 2_455 n
Ca1 Ca1 EU1 0.0 2_555 2_555 n
Ca1 Ca1 EU1 122.7189(6) 2_555 4_444 n
Ca1 Ca1 EU1 122.7189(6) 2_555 4_454 n
Ca1 Ca1 Ca1 85.3519(9) 4_444 4_454 n
Ca1 Ca1 O1 69.8621(7) 4_444 2_455 n
Ca1 Ca1 O1 84.4873(6) 4_444 3_555 n
Ca1 Ca1 O1 100.4422(9) 4_444 -1_556 n
Ca1 Ca1 O1 102.5059(7) 4_444 -2_555 n
Ca1 Ca1 O1 131.33250(10) 4_444 101_455 n
Ca1 Ca1 EU1 122.7189(6) 4_444 2_455 n
Ca1 Ca1 EU1 122.7189(6) 4_444 2_555 n
Ca1 Ca1 EU1 0.0 4_444 4_444 n
Ca1 Ca1 EU1 85.3519(9) 4_444 4_454 n
Ca1 Ca1 O1 38.8829(4) 4_454 2_455 n
Ca1 Ca1 O1 131.33250(10) 4_454 3_555 n
Ca1 Ca1 O1 160.29930(20) 4_454 -1_556 n
Ca1 Ca1 O1 38.6568 4_454 -2_555 n
Ca1 Ca1 O1 84.4873(6) 4_454 101_455 n
Ca1 Ca1 O1 69.8621(7) 4_454 104_333 n
Ca1 Ca1 O1 102.5059(7) 4_454 -104_445 n
Ca1 Ca1 EU1 122.7189(6) 4_454 2_455 n
Ca1 Ca1 EU1 122.7189(6) 4_454 2_555 n
Ca1 Ca1 EU1 85.3519(9) 4_454 4_444 n
Ca1 Ca1 EU1 0.0 4_454 4_454 n
O1 Ca1 O1 152.16890(10) 2_455 3_555 n
O1 Ca1 O1 125.6615(6) 2_455 -1_556 n
O1 Ca1 O1 77.5397(4) 2_455 -2_555 n
O1 Ca1 O1 72.6499(8) 2_455 101_455 n
O1 Ca1 O1 68.26250(30) 2_455 -104_445 n
O1 Ca1 EU1 100.4422(9) 2_455 2_455 n
O1 Ca1 EU1 160.29930(20) 2_455 2_555 n
O1 Ca1 EU1 69.8621(7) 2_455 4_444 n
O1 Ca1 EU1 38.8829(4) 2_455 4_454 n
O1 Ca1 O1 68.26250(30) 3_555 -1_556 n
O1 Ca1 O1 98.47130(20) 3_555 -2_555 n
O1 Ca1 O1 134.8596(7) 3_555 101_455 n
O1 Ca1 O1 98.47130(20) 3_555 -104_445 n
O1 Ca1 EU1 102.5059(7) 3_555 2_455 n
O1 Ca1 EU1 38.6568 3_555 2_555 n
O1 Ca1 EU1 84.4873(6) 3_555 4_444 n
O1 Ca1 EU1 131.33250(10) 3_555 4_454 n
O1 Ca1 O1 152.16879(10) -1_556 -2_555 n
O1 Ca1 O1 77.5397(4) -1_556 101_455 n
O1 Ca1 O1 72.6499(8) -1_556 -104_445 n
O1 Ca1 EU1 38.8829(4) -1_556 2_455 n
O1 Ca1 EU1 69.8621(7) -1_556 2_555 n
O1 Ca1 EU1 100.4422(9) -1_556 4_444 n
O1 Ca1 EU1 160.29930(20) -1_556 4_454 n
O1 Ca1 O1 98.47130(20) -2_555 101_455 n
O1 Ca1 O1 134.8596(7) -2_555 -104_445 n
O1 Ca1 EU1 38.6568 -2_766 4_454 n
O1 Ca1 O1 98.47130(20) 101_455 -104_445 n
O1 Ca1 EU1 38.6568 101_455 2_455 n
O1 Ca1 EU1 102.5059(7) 101_455 2_555 n
O1 Ca1 EU1 131.33250(10) 101_455 4_444 n
O1 Ca1 EU1 84.4873(6) 101_455 4_454 n
O1 Ca1 EU1 84.4873(6) -104_656 2_455 n
O1 Ca1 EU1 38.6568 -104_656 4_444 n
EU1 Ca1 EU1 85.3519(9) 2_455 2_555 n
EU1 Ca1 EU1 122.7189(6) 2_455 4_444 n
EU1 Ca1 EU1 122.7189(6) 2_455 4_454 n
EU1 Ca1 EU1 122.7189(6) 2_555 4_444 n
EU1 Ca1 EU1 122.7189(6) 2_555 4_454 n
EU1 Ca1 EU1 85.3519(9) 4_444 4_454 n
O1 W1 O1 107.3038(4) 1_555 -4_555 n
Ca1 O1 Ca1 102.4603(4) 3_554 4_444 n
Ca1 O1 W1 121.1594(7) 3_554 1_555 n
Ca1 O1 EU1 0.0 3_554 3_554 n
Ca1 O1 EU1 102.4603(4) 3_554 4_444 n
Ca1 O1 W1 131.83170(30) 4_444 1_555 n
Ca1 O1 EU1 102.4603(4) 4_444 3_554 n
Ca1 O1 EU1 0.0 4_444 4_444 n
W1 O1 EU1 121.1594(7) 1_555 3_554 n
W1 O1 EU1 131.83170(30) 1_555 4_444 n
EU1 O1 EU1 102.4603(4) 3_554 4_444 n
Ca1 EU1 Ca1 85.3519(9) 2_455 2_555 n
Ca1 EU1 Ca1 122.7189(6) 2_455 4_444 n
Ca1 EU1 Ca1 122.7189(6) 2_455 4_454 n
Ca1 EU1 O1 100.4422(9) 2_455 2_455 n
Ca1 EU1 O1 102.5059(7) 2_455 3_555 n
Ca1 EU1 O1 38.8829(4) 2_455 -1_556 n
Ca1 EU1 O1 131.33250(10) 2_455 -2_555 n
Ca1 EU1 O1 38.6568 2_455 101_455 n
Ca1 EU1 O1 84.4873(6) 2_455 -104_445 n
Ca1 EU1 EU1 0.0 2_455 2_455 n
Ca1 EU1 EU1 85.3519(9) 2_455 2_555 n
Ca1 EU1 EU1 122.7189(6) 2_455 4_444 n
Ca1 EU1 EU1 122.7189(6) 2_455 4_454 n
Ca1 EU1 Ca1 122.7189(6) 2_555 4_444 n
Ca1 EU1 Ca1 122.7189(6) 2_555 4_454 n
Ca1 EU1 O1 160.29930(20) 2_555 2_455 n
Ca1 EU1 O1 38.6568 2_555 3_555 n
Ca1 EU1 O1 69.8621(7) 2_555 -1_556 n
Ca1 EU1 O1 84.4873(6) 2_555 -2_555 n
Ca1 EU1 O1 102.5059(7) 2_555 101_455 n
Ca1 EU1 O1 131.33250(10) 2_555 -104_445 n
Ca1 EU1 EU1 85.3519(9) 2_555 2_455 n
Ca1 EU1 EU1 0.0 2_555 2_555 n
Ca1 EU1 EU1 122.7189(6) 2_555 4_444 n
Ca1 EU1 EU1 122.7189(6) 2_555 4_454 n
Ca1 EU1 Ca1 85.3519(9) 4_444 4_454 n
Ca1 EU1 O1 69.8621(7) 4_444 2_455 n
Ca1 EU1 O1 84.4873(6) 4_444 3_555 n
Ca1 EU1 O1 100.4422(9) 4_444 -1_556 n
Ca1 EU1 O1 102.5059(7) 4_444 -2_555 n
Ca1 EU1 O1 131.33250(10) 4_444 101_455 n
Ca1 EU1 O1 38.6568 4_444 -104_445 n
Ca1 EU1 EU1 122.7189(6) 4_444 2_455 n
Ca1 EU1 EU1 122.7189(6) 4_444 2_555 n
Ca1 EU1 EU1 0.0 4_444 4_444 n
Ca1 EU1 EU1 85.3519(9) 4_444 4_454 n
Ca1 EU1 O1 38.8829(4) 4_454 2_455 n
Ca1 EU1 O1 131.33250(10) 4_454 3_555 n
Ca1 EU1 O1 160.29930(20) 4_454 -1_556 n
Ca1 EU1 O1 38.6568 4_454 -2_555 n
Ca1 EU1 O1 84.4873(6) 4_454 101_455 n
Ca1 EU1 O1 69.8621(7) 4_454 104_333 n
Ca1 EU1 O1 102.5059(7) 4_454 -104_445 n
Ca1 EU1 EU1 122.7189(6) 4_454 2_455 n
Ca1 EU1 EU1 122.7189(6) 4_454 2_555 n
Ca1 EU1 EU1 85.3519(9) 4_454 4_444 n
Ca1 EU1 EU1 0.0 4_454 4_454 n
O1 EU1 O1 152.16890(10) 2_455 3_555 n
O1 EU1 O1 125.6615(6) 2_455 -1_556 n
O1 EU1 O1 77.5397(4) 2_455 -2_555 n
O1 EU1 O1 72.6499(8) 2_455 101_455 n
O1 EU1 O1 68.26250(30) 2_455 -104_445 n
O1 EU1 EU1 100.4422(9) 2_455 2_455 n
O1 EU1 EU1 160.29930(20) 2_455 2_555 n
O1 EU1 EU1 69.8621(7) 2_455 4_444 n
O1 EU1 EU1 38.8829(4) 2_455 4_454 n
O1 EU1 O1 68.26250(30) 3_555 -1_556 n
O1 EU1 O1 98.47130(20) 3_555 -2_555 n
O1 EU1 O1 134.8596(7) 3_555 101_455 n
O1 EU1 O1 98.47130(20) 3_555 -104_445 n
O1 EU1 EU1 102.5059(7) 3_555 2_455 n
O1 EU1 EU1 38.6568 3_555 2_555 n
O1 EU1 EU1 84.4873(6) 3_555 4_444 n
O1 EU1 EU1 131.33250(10) 3_555 4_454 n
O1 EU1 O1 152.16879(10) -1_556 -2_555 n
O1 EU1 O1 77.5397(4) -1_556 101_455 n
O1 EU1 O1 72.6499(8) -1_556 -104_445 n
O1 EU1 EU1 38.8829(4) -1_556 2_455 n
O1 EU1 EU1 69.8621(7) -1_556 2_555 n
O1 EU1 EU1 100.4422(9) -1_556 4_444 n
O1 EU1 EU1 160.29930(20) -1_556 4_454 n
O1 EU1 O1 98.47130(20) -2_555 101_455 n
O1 EU1 O1 134.8596(7) -2_555 -104_445 n
O1 EU1 EU1 38.6568 -2_766 4_454 n
O1 EU1 O1 98.47130(20) 101_455 -104_445 n
O1 EU1 EU1 38.6568 101_455 2_455 n
O1 EU1 EU1 102.5059(7) 101_455 2_555 n
O1 EU1 EU1 131.33250(10) 101_455 4_444 n
O1 EU1 EU1 84.4873(6) 101_455 4_454 n
O1 EU1 EU1 84.4873(6) -104_656 2_455 n
O1 EU1 EU1 38.6568 -104_656 4_444 n
EU1 EU1 EU1 85.3519(9) 2_455 2_555 n
EU1 EU1 EU1 122.7189(6) 2_455 4_444 n
EU1 EU1 EU1 122.7189(6) 2_455 4_454 n
EU1 EU1 EU1 122.7189(6) 2_555 4_444 n
EU1 EU1 EU1 122.7189(6) 2_555 4_454 n
EU1 EU1 EU1 85.3519(9) 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 3.870190(30) 2_455 n
Ca1 Ca1 3.870190(30) 2_555 n
Ca1 Ca1 3.870190(30) 4_444 n
Ca1 Ca1 3.870190(30) 4_454 n
Ca1 W1 3.710060(30) 3_455 n
Ca1 W1 3.710060(30) 3_465 n
Ca1 W1 3.710060(30) 3_555 n
Ca1 W1 3.710060(30) 3_565 n
Ca1 O1 2.475840(20) 2_455 n
Ca1 O1 2.488040(20) 3_555 n
Ca1 O1 2.475840(20) -1_556 n
Ca1 O1 2.488040(20) -2_555 n
Ca1 O1 2.488040(20) 101_455 n
Ca1 O1 2.475840(20) 104_555 n
Ca1 EU1 3.870190(30) 2_455 n
Ca1 EU1 3.870190(30) 2_555 n
Ca1 EU1 3.870190(30) 4_444 n
Ca1 EU1 3.870190(30) 4_454 n
W1 Ca1 3.710060(30) 3_454 n
W1 Ca1 3.710060(30) 3_464 n
W1 Ca1 3.710060(30) 3_554 n
W1 Ca1 3.710060(30) 3_564 n
W1 EU1 3.710060(30) 3_454 n
W1 EU1 3.710060(30) 3_464 n
W1 EU1 3.710060(30) 3_554 n
W1 EU1 3.710060(30) 3_564 n
O1 Ca1 2.488040(20) 3_554 n
O1 Ca1 2.475840(20) 4_444 n
O1 W1 1.750980(10) 1_555 n
O1 EU1 2.488040(20) 3_554 n
O1 EU1 2.475840(20) 4_444 n
EU1 Ca1 3.870190(30) 2_455 n
EU1 Ca1 3.870190(30) 2_555 n
EU1 Ca1 3.870190(30) 4_444 n
EU1 Ca1 3.870190(30) 4_454 n
EU1 W1 3.710060(30) 3_455 n
EU1 W1 3.710060(30) 3_465 n
EU1 W1 3.710060(30) 3_555 n
EU1 W1 3.710060(30) 3_565 n
EU1 O1 2.475840(20) 2_455 n
EU1 O1 2.488040(20) 3_555 n
EU1 O1 2.475840(20) -1_556 n
EU1 O1 2.488040(20) -2_555 n
EU1 O1 2.488040(20) 101_455 n
EU1 O1 2.475840(20) 104_555 n
EU1 EU1 3.870190(30) 2_455 n
EU1 EU1 3.870190(30) 2_555 n
EU1 EU1 3.870190(30) 4_444 n
EU1 EU1 3.870190(30) 4_454 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
557.0 0.001795 418.29202 418.28104
465.0 0.002151 418.04099 418.03012
496.0 0.002016 417.79007 417.77930
484.0 0.002066 417.53937 417.52869
498.0 0.002008 417.28891 417.27829
465.0 0.002151 417.03854 417.02808
510.0 0.001961 416.78845 416.77811
465.0 0.002151 416.53848 416.52826
488.0 0.002049 416.28873 416.27856
452.0 0.002212 416.03915 416.02908
476.0 0.002101 415.78979 415.77988
475.0 0.002105 415.54062 415.53073
480.0 0.002083 415.29156 415.28183
464.0 0.002155 415.04279 415.03311
451.0 0.002217 414.79413 414.78458
499.0 0.002004 414.54568 414.53625
472.0 0.002119 414.29742 414.28812
485.0 0.002062 414.04935 414.04010
474.0 0.002110 413.80145 413.79236
472.0 0.002119 413.55383 413.54477
486.0 0.002058 413.30624 413.29733
481.0 0.002079 413.05893 413.05008
467.0 0.002141 412.81186 412.80307
446.0 0.002242 412.56485 412.55621
418.0 0.002392 412.31812 412.30957
480.0 0.002083 412.07150 412.06305
482.0 0.002075 411.82513 411.81677
455.0 0.002198 411.57895 411.57065
466.0 0.002146 411.33292 411.32474
455.0 0.002198 411.08710 411.07901
458.0 0.002183 410.84140 410.83347
477.0 0.002096 410.59598 410.58813
483.0 0.002070 410.35071 410.34293
487.0 0.002053 410.10562 410.09796
466.0 0.002146 409.86072 409.85315
464.0 0.002155 409.61600 409.60849
471.0 0.002123 409.37146 409.36407
478.0 0.002092 409.12717 409.11987
488.0 0.002049 408.88300 408.87579
492.0 0.002033 408.63901 408.63193
481.0 0.002079 408.39523 408.38824
459.0 0.002179 408.15167 408.14471
431.0 0.002320 407.90820 407.90140
406.0 0.002463 407.66501 407.65826
425.0 0.002353 407.42197 407.41534
447.0 0.002237 407.17911 407.17255
431.0 0.002320 406.93646 406.92999
446.0 0.002242 406.69397 406.68759
504.0 0.001984 406.45166 406.44537
430.0 0.002326 406.20953 406.20340
455.0 0.002198 405.96759 405.96155
431.0 0.002320 405.72589 405.71985
437.0 0.002288 405.48428 405.47839
426.0 0.002347 405.24295 405.23712
423.0 0.002364 405.00177 404.99603
424.0 0.002358 404.76074 404.75513
381.0 0.002625 404.51993 404.51437
439.0 0.002278 404.27933 404.27386
446.0 0.002242 404.03888 404.03351
456.0 0.002193 403.79858 403.79330
417.0 0.002398 403.55850 403.55334
441.0 0.002268 403.31860 403.31354
426.0 0.002347 403.07892 403.07391
405.0 0.002469 402.83939 402.83447
464.0 0.002155 402.60004 402.59521
405.0 0.002469 402.36090 402.35611
401.0 0.002494 402.12195 402.11728
444.0 0.002252 401.88315 401.87857
424.0 0.002358 401.64453 401.64008
384.0 0.002604 401.40613 401.40173
438.0 0.002283 401.16788 401.16357
441.0 0.002268 400.92984 400.92560
440.0 0.002273 400.69199 400.68781
459.0 0.002179 400.45428 400.45026
405.0 0.002469 400.21680 400.21283
387.0 0.002584 399.97952 399.97565
440.0 0.002273 399.74237 399.73859
424.0 0.002358 399.50537 399.50171
421.0 0.002375 399.26868 399.26501
401.0 0.002494 399.03207 399.02856
387.0 0.002584 398.79572 398.79221
447.0 0.002237 398.55951 398.55612
437.0 0.002288 398.32346 398.32016
442.0 0.002262 398.08765 398.08438
412.0 0.002427 397.85196 397.84882
425.0 0.002353 397.61649 397.61346
438.0 0.002283 397.38120 397.37820
413.0 0.002421 397.14609 397.14319
432.0 0.002315 396.91116 396.90836
411.0 0.002433 396.67642 396.67371
425.0 0.002353 396.44183 396.43921
413.0 0.002421 396.20749 396.20493
417.0 0.002398 395.97327 395.97083
415.0 0.002410 395.73932 395.73688
379.0 0.002639 395.50546 395.50314
413.0 0.002421 395.27179 395.26956
393.0 0.002545 395.03833 395.03613
384.0 0.002604 394.80508 394.80298
445.0 0.002247 394.57199 394.56998
396.0 0.002525 394.33911 394.33716
412.0 0.002427 394.10635 394.10452
419.0 0.002387 393.87378 393.87204
380.0 0.002632 393.64142 393.63971
369.0 0.002710 393.40921 393.40762
391.0 0.002558 393.17725 393.17572
361.0 0.002770 392.94543 392.94397
395.0 0.002532 392.71384 392.71243
365.0 0.002740 392.48233 392.48102
383.0 0.002611 392.25107 392.24988
358.0 0.002793 392.01999 392.01883
399.0 0.002506 391.78906 391.78796
392.0 0.002551 391.55832 391.55737
375.0 0.002667 391.32782 391.32693
406.0 0.002463 391.09741 391.09659
410.0 0.002439 390.86725 390.86652
374.0 0.002674 390.63724 390.63663
409.0 0.002445 390.40750 394.79211
384.0 0.002604 390.17780 394.59033
377.0 0.002653 389.94836 396.56836
385.0 0.002597 389.71909 396.38132
371.0 0.002695 389.49005 396.19482
414.0 0.002415 389.26108 396.00891
408.0 0.002451 389.03238 395.82361
391.0 0.002558 388.80383 395.63892
406.0 0.002463 388.57550 395.45486
388.0 0.002577 388.34729 395.27130
371.0 0.002695 388.11929 395.08847
370.0 0.002703 387.89145 394.90625
357.0 0.002801 387.66385 394.72452
352.0 0.002841 387.43640 394.54361
386.0 0.002591 387.20911 394.36328
414.0 0.002415 386.98196 394.18350
372.0 0.002688 386.75507 394.00449
385.0 0.002597 386.52832 393.82611
336.0 0.002976 386.30182 393.64838
377.0 0.002653 386.07541 393.47131
336.0 0.002976 385.84924 393.29495
350.0 0.002857 385.62320 393.11923
381.0 0.002625 385.39737 392.94424
398.0 0.002513 385.17172 392.76990
378.0 0.002646 384.94626 392.59631
399.0 0.002506 384.72101 392.42343
376.0 0.002660 384.49588 392.25125
374.0 0.002674 384.27094 392.07980
365.0 0.002740 384.04620 391.90906
375.0 0.002667 383.82162 391.73911
350.0 0.002857 383.59723 391.56985
379.0 0.002639 383.37305 391.40143
382.0 0.002618 383.14899 391.23370
380.0 0.002632 382.92514 391.06680
392.0 0.002551 382.70145 390.90063
377.0 0.002653 382.47797 390.73529
390.0 0.002564 382.25467 390.57071
405.0 0.002469 382.03152 390.40698
357.0 0.002801 381.80856 390.24408
368.0 0.002717 381.58578 390.08188
355.0 0.002817 381.36322 389.92065
409.0 0.002445 381.14075 389.76022
354.0 0.002825 380.91858 389.60062
353.0 0.002833 380.69650 389.44193
356.0 0.002809 380.47464 389.28409
372.0 0.002688 380.25296 389.12717
362.0 0.002762 380.03143 388.97107
360.0 0.002778 379.81012 388.81592
344.0 0.002907 379.58896 388.66162
352.0 0.002841 379.36795 388.50833
371.0 0.002695 379.14719 388.35596
347.0 0.002882 378.92651 388.20450
358.0 0.002793 378.70609 388.05402
382.0 0.002618 378.48584 387.90451
382.0 0.002618 378.26572 387.75601
348.0 0.002874 378.04587 387.60846
363.0 0.002755 377.82608 387.46198
384.0 0.002604 377.60651 387.31647
402.0 0.002488 377.38721 387.17203
369.0 0.002710 377.16800 387.02863
375.0 0.002667 376.94894 386.88626
385.0 0.002597 376.73016 386.74496
407.0 0.002457 376.51151 386.60483
355.0 0.002817 376.29297 386.46570
348.0 0.002874 376.07468 386.32776
356.0 0.002809 375.85657 386.19089
394.0 0.002538 375.63864 386.05518
367.0 0.002725 375.42084 385.92068
368.0 0.002717 375.20325 385.78732
404.0 0.002475 374.98581 385.65518
380.0 0.002632 374.76859 385.52423
344.0 0.002907 374.55154 385.39456
374.0 0.002674 374.33466 385.26602
403.0 0.002481 374.11798 385.13882
398.0 0.002513 373.90143 385.01288
380.0 0.002632 373.68509 384.88821
393.0 0.002545 373.46893 384.76492
357.0 0.002801 373.25296 384.64297
381.0 0.002625 373.03708 384.52234
389.0 0.002571 372.82144 384.40308
367.0 0.002725 372.60599 384.28519
363.0 0.002755 372.39075 384.16873
382.0 0.002618 372.17560 384.05377
378.0 0.002646 371.96072 383.94019
395.0 0.002532 371.74591 383.82809
377.0 0.002653 371.53134 383.71753
404.0 0.002475 371.31693 383.60846
359.0 0.002786 371.10275 383.50098
414.0 0.002415 370.88864 383.39505
390.0 0.002564 370.67480 383.29074
377.0 0.002653 370.46109 383.18799
382.0 0.002618 370.24759 383.08688
392.0 0.002551 370.03424 382.98752
394.0 0.002538 369.82104 382.88983
388.0 0.002577 369.60812 382.79379
370.0 0.002703 369.39529 382.69968
382.0 0.002618 369.18265 382.60715
401.0 0.002494 368.97015 382.51654
374.0 0.002674 368.75790 382.42776
397.0 0.002519 368.54581 382.34082
420.0 0.002381 368.33386 382.25583
368.0 0.002717 368.12207 382.17279
393.0 0.002545 367.91049 382.09164
377.0 0.002653 367.69910 382.01251
355.0 0.002817 367.48782 381.93546
396.0 0.002525 367.27682 381.86044
374.0 0.002674 367.06595 381.78754
327.0 0.003058 366.85522 381.71677
357.0 0.002801 366.64468 381.64819
366.0 0.002732 366.43436 381.58179
344.0 0.002907 366.22415 381.51773
370.0 0.002703 366.01416 381.45590
350.0 0.002857 365.80432 381.39639
376.0 0.002660 365.59467 381.33936
373.0 0.002681 365.38516 381.28461
372.0 0.002688 365.17590 381.23242
346.0 0.002890 364.96677 381.18274
395.0 0.002532 364.75784 381.13562
346.0 0.002890 364.54904 381.09109
347.0 0.002882 364.34042 381.04922
360.0 0.002778 364.13202 381.01007
385.0 0.002597 363.92374 380.97369
374.0 0.002674 363.71567 380.94012
353.0 0.002833 363.50775 380.90936
386.0 0.002591 363.30002 380.88153
354.0 0.002825 363.09244 380.85675
331.0 0.003021 362.88504 380.83493
381.0 0.002625 362.67789 380.81628
355.0 0.002817 362.47083 380.80072
336.0 0.002976 362.26398 380.78839
345.0 0.002899 362.05728 380.77942
371.0 0.002695 361.85080 380.77374
372.0 0.002688 361.64441 380.77148
397.0 0.002519 361.43826 380.77274
345.0 0.002899 361.23230 380.77750
335.0 0.002985 361.02643 380.78592
357.0 0.002801 360.82077 380.79810
361.0 0.002770 360.61536 380.81412
362.0 0.002762 360.41003 380.83389
329.0 0.003040 360.20499 380.85767
348.0 0.002874 359.99997 380.88553
333.0 0.003003 359.79520 380.91745
347.0 0.002882 359.59061 380.95364
360.0 0.002778 359.38614 380.99414
384.0 0.002604 359.18188 381.03897
311.0 0.003215 358.97784 381.08841
349.0 0.002865 358.77390 381.14243
317.0 0.003155 358.57016 381.20105
365.0 0.002740 358.36661 381.26468
348.0 0.002874 358.16321 381.33313
374.0 0.002674 357.95999 381.40659
340.0 0.002941 357.75696 381.48526
351.0 0.002849 357.55411 381.56921
371.0 0.002695 357.35135 381.65851
356.0 0.002809 357.14883 381.75342
402.0 0.002488 356.94647 381.85397
384.0 0.002604 356.74429 381.96030
396.0 0.002525 356.54230 382.07257
340.0 0.002941 356.34042 382.19092
359.0 0.002786 356.13876 382.31549
327.0 0.003058 355.93729 382.44644
321.0 0.003115 355.73593 382.58398
329.0 0.003040 355.53479 382.72818
383.0 0.002611 355.33380 382.87924
350.0 0.002857 355.13300 383.03745
342.0 0.002924 354.93237 383.20279
342.0 0.002924 354.73187 383.37558
325.0 0.003077 354.53165 383.55600
360.0 0.002778 354.33145 383.74417
336.0 0.002976 354.13156 383.94043
387.0 0.002584 353.93176 384.14490
381.0 0.002625 353.73218 384.35779
348.0 0.002874 353.53268 384.57938
346.0 0.002890 353.33344 384.80988
375.0 0.002667 353.13440 385.04950
386.0 0.002591 352.93542 385.29855
357.0 0.002801 352.73666 385.55728
344.0 0.002907 352.53809 385.82590
351.0 0.002849 352.33966 386.10477
353.0 0.002833 352.14148 386.39410
359.0 0.002786 351.94336 386.69427
351.0 0.002849 351.74545 387.00558
354.0 0.002825 351.54779 387.32828
398.0 0.002513 351.35019 387.66272
379.0 0.002639 351.15277 388.00937
352.0 0.002841 350.95560 388.36847
357.0 0.002801 350.75854 388.74042
335.0 0.002985 350.56165 389.12564
398.0 0.002513 350.36499 389.52448
400.0 0.002500 350.16843 389.93732
380.0 0.002632 349.97205 390.36481
371.0 0.002695 349.77588 390.80713
363.0 0.002755 349.57986 391.26489
366.0 0.002732 349.38400 391.73862
354.0 0.002825 349.18829 392.22873
359.0 0.002786 348.99280 392.73575
351.0 0.002849 348.79745 393.26038
395.0 0.002532 348.60223 393.80301
369.0 0.002710 348.40726 394.36432
352.0 0.002841 348.21246 394.94498
340.0 0.002941 348.01779 395.54559
338.0 0.002959 347.82324 396.16672
378.0 0.002646 347.62891 396.80927
370.0 0.002703 347.43478 397.47391
381.0 0.002625 347.24078 398.16138
388.0 0.002577 347.04700 398.87250
394.0 0.002538 346.85330 399.60809
359.0 0.002786 346.65985 400.36911
384.0 0.002604 346.46652 401.15637
350.0 0.002857 346.27338 401.97086
360.0 0.002778 346.08041 402.81354
361.0 0.002770 345.88760 403.68564
365.0 0.002740 345.69495 404.58813
425.0 0.002353 345.50247 405.52216
360.0 0.002778 345.31015 406.48898
372.0 0.002688 345.11801 407.48987
382.0 0.002618 344.92606 408.52606
359.0 0.002786 344.73428 409.59906
412.0 0.002427 344.54263 410.71030
351.0 0.002849 344.35120 411.86130
397.0 0.002519 344.15991 413.05371
405.0 0.002469 343.96881 414.28925
388.0 0.002577 343.77783 415.56964
401.0 0.002494 343.58704 416.89682
409.0 0.002445 343.39639 418.27280
396.0 0.002525 343.20599 419.69968
399.0 0.002506 343.01575 421.17953
411.0 0.002433 342.82553 422.71484
389.0 0.002571 342.63562 424.30804
397.0 0.002519 342.44583 425.96167
426.0 0.002347 342.25623 427.67853
403.0 0.002481 342.06680 429.46146
413.0 0.002421 341.87753 431.31360
437.0 0.002288 341.68839 433.23819
447.0 0.002237 341.49945 435.23859
424.0 0.002358 341.31067 437.31860
404.0 0.002475 341.12207 439.48206
445.0 0.002247 340.93362 441.73294
421.0 0.002375 340.74533 444.07584
401.0 0.002494 340.55725 446.51517
419.0 0.002387 340.36929 449.05603
446.0 0.002242 340.18158 451.70370
458.0 0.002183 339.99393 454.46371
462.0 0.002165 339.80646 457.34210
437.0 0.002288 339.61917 460.34531
452.0 0.002212 339.43210 463.48007
479.0 0.002088 339.24515 466.75372
419.0 0.002387 339.05838 470.17407
456.0 0.002193 338.87177 473.74951
455.0 0.002198 338.68530 477.48901
456.0 0.002193 338.49905 481.40225
472.0 0.002119 338.31293 485.49954
442.0 0.002262 338.12698 489.79202
453.0 0.002208 337.94119 494.29169
471.0 0.002123 337.75558 499.01144
501.0 0.001996 337.57013 503.96518
454.0 0.002203 337.38486 509.16815
503.0 0.001988 337.19974 514.63647
503.0 0.001988 337.01480 520.38782
545.0 0.001835 336.82999 526.44141
536.0 0.001866 336.64532 532.81787
526.0 0.001901 336.46091 539.53992
549.0 0.001821 336.27664 546.63214
530.0 0.001887 336.09244 554.12115
534.0 0.001873 335.90854 562.03638
542.0 0.001845 335.72473 570.40985
563.0 0.001776 335.54114 579.27649
565.0 0.001770 335.35764 588.67474
601.0 0.001664 335.17435 598.64697
574.0 0.001742 334.99121 609.23969
575.0 0.001739 334.80823 620.50409
580.0 0.001724 334.62543 632.49695
631.0 0.001585 334.44278 645.28107
597.0 0.001675 334.26031 658.92596
685.0 0.001460 334.07800 673.50922
599.0 0.001669 333.89584 689.11694
671.0 0.001490 333.71387 705.84558
670.0 0.001493 333.53204 723.80292
697.0 0.001435 333.35037 743.11023
705.0 0.001418 333.16891 763.90350
666.0 0.001502 332.98761 786.33667
803.0 0.001245 332.80637 810.58344
828.0 0.001208 332.62537 836.84155
764.0 0.001309 332.44455 865.33545
845.0 0.001183 332.26389 896.32190
896.0 0.001116 332.08340 930.09515
893.0 0.001120 331.90302 966.99341
959.0 0.001043 331.72284 1007.40735
966.0 0.001035 331.54288 1051.78955
1021.0 0.000979 331.36301 1100.66724
1117.0 0.000895 331.18329 1154.65625
1210.0 0.000826 331.00378 1214.48071
1190.0 0.000840 330.82440 1280.99683
1323.0 0.000756 330.64520 1355.22290
1423.0 0.000703 330.46619 1438.38257
1544.0 0.000648 330.28729 1531.96008
1694.0 0.000590 330.10858 1637.78125
1866.0 0.000536 329.93005 1758.12903
1951.0 0.000513 329.75162 1895.90930
2241.0 0.000446 329.57343 2054.89038
2491.0 0.000401 329.39539 2240.03418
2823.0 0.000354 329.21747 2457.94409
3210.0 0.0003115 329.03973 2717.42896
3599.0 0.0002779 328.86215 3030.16406
4272.0 0.0002341 328.68475 3411.39355
4847.0 0.0002063 328.50751 3880.55518
5406.0 0.0001850 328.33038 4461.68066
6095.0 0.0001641 328.15347 5183.36084
7103.0 0.0001408 327.97675 6078.03613
8429.0 0.0001186 327.80017 7180.26563
9471.0 0.0001056 327.62366 8523.32910
10875.0 0.0000920 327.44736 10132.86230
12227.0 0.0000818 327.27127 12015.05566
13879.0 0.0000721 327.09537 14136.03418
15520.0 0.0000644 326.91949 16391.24023
16871.0 0.0000593 326.74390 18575.08984
18322.0 0.0000546 326.56845 20383.30273
19460.0 0.0000514 326.39313 21487.19336
19813.0 0.0000505 326.21799 21665.34180
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644.0 . . .
