#------------------------------------------------------------------------------
#$Date: 2021-04-26 20:55:38 +0300 (Mon, 26 Apr 2021) $
#$Revision: 264550 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/92/7219231.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_7219231
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     'Ca0.98 Eu0.02 O4 W'
_chemical_formula_moiety         'Ca0.98 Eu0.02 O4 W'
_chemical_formula_structural     'Ca0.98 Eu0.02 O4 W'
_chemical_formula_sum            'Ca0.98 Eu0.02 O4 W'
_chemical_formula_weight         290.12
_chemical_melting_point          1889
_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             2014-08-13T14:43
_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                   5.24643(6)
_cell_length_b                   5.24643
_cell_length_c                   11.38357(21)
_cell_measurement_temperature    298
_cell_volume                     313.333(7)
_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  0.98492
_exptl_absorpt_correction_T_min  0.63571
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 3
 Surface roughness abs. correction (Suortti)
Terms =     0.40051        0.21075    
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                     2014-08-13T14:43|2%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-2%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           2013-03-28T14:43:01
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  7 terms.
 Shifted Chebyshev function of 1st kind
      1:    187.193     2:   -41.7119     3:    50.5514     4:   -29.1508    
      5:    25.1033     6:  -0.379448     7:    4.63920    
;
_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   2.34
_refine_ls_goodness_of_fit_ref   2.34
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0342
_refine_ls_R_Fsqd_factor         0.02956
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_refine_ls_wR_factor_gt          0.0799
_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              6
_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           2%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 (52
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 (181
time).

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        313.333(9)
_cod_original_sg_symbol_Hall     -I4ad
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7219231
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 0.9804 Uiso 0.01512 4
W W1 0.0 0.25 0.125 1.0 Uiso 0.01438 4
O O1 0.15122 0.01157 0.20931 1.0 Uiso 0.02138 16
Eu EU1 0.0 0.25 0.625 0.0196 Uiso 0.02669 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 3.922 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 0.078 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 85.3369(12) 2_455 2_555 n
Ca1 Ca1 Ca1 122.7278(7) 2_455 4_444 n
Ca1 Ca1 Ca1 122.7278(7) 2_455 4_454 n
Ca1 Ca1 O1 100.6843(11) 2_455 2_455 n
Ca1 Ca1 O1 102.4437(9) 2_455 3_555 n
Ca1 Ca1 O1 38.6344(5) 2_455 -1_556 n
Ca1 Ca1 O1 131.25909(20) 2_455 -2_555 n
Ca1 Ca1 O1 38.32660(10) 2_455 101_455 n
Ca1 Ca1 O1 84.8101(8) 2_455 -104_445 n
Ca1 Ca1 EU1 0.0 2_455 2_455 n
Ca1 Ca1 EU1 85.3369(12) 2_455 2_555 n
Ca1 Ca1 EU1 122.7278(7) 2_455 4_444 n
Ca1 Ca1 EU1 122.7278(7) 2_455 4_454 n
Ca1 Ca1 Ca1 122.7278(7) 2_555 4_444 n
Ca1 Ca1 Ca1 122.7278(7) 2_555 4_454 n
Ca1 Ca1 O1 160.11960(20) 2_555 2_455 n
Ca1 Ca1 O1 38.32660(10) 2_555 3_555 n
Ca1 Ca1 O1 69.8392(9) 2_555 -1_556 n
Ca1 Ca1 O1 84.8101(8) 2_555 -2_555 n
Ca1 Ca1 O1 102.4437(9) 2_555 101_455 n
Ca1 Ca1 O1 131.25909(20) 2_555 -104_445 n
Ca1 Ca1 EU1 85.3369(12) 2_555 2_455 n
Ca1 Ca1 EU1 0.0 2_555 2_555 n
Ca1 Ca1 EU1 122.7278(7) 2_555 4_444 n
Ca1 Ca1 EU1 122.7278(7) 2_555 4_454 n
Ca1 Ca1 Ca1 85.3369(12) 4_444 4_454 n
Ca1 Ca1 O1 69.8392(9) 4_444 2_455 n
Ca1 Ca1 O1 84.8101(8) 4_444 3_555 n
Ca1 Ca1 O1 100.6843(11) 4_444 -1_556 n
Ca1 Ca1 O1 102.4437(9) 4_444 -2_555 n
Ca1 Ca1 O1 131.25909(20) 4_444 101_455 n
Ca1 Ca1 O1 38.32660(10) 4_444 -104_445 n
Ca1 Ca1 EU1 122.7278(7) 4_444 2_455 n
Ca1 Ca1 EU1 122.7278(7) 4_444 2_555 n
Ca1 Ca1 EU1 0.0 4_444 4_444 n
Ca1 Ca1 EU1 85.3369(12) 4_444 4_454 n
Ca1 Ca1 O1 38.6344(5) 4_454 2_455 n
Ca1 Ca1 O1 131.25909(20) 4_454 3_555 n
Ca1 Ca1 O1 160.11951(20) 4_454 -1_556 n
Ca1 Ca1 O1 38.32660(10) 4_454 -2_555 n
Ca1 Ca1 O1 84.8101(8) 4_454 101_455 n
Ca1 Ca1 O1 69.8392(9) 4_454 104_333 n
Ca1 Ca1 O1 102.4437(9) 4_454 -104_445 n
Ca1 Ca1 EU1 122.7278(7) 4_454 2_455 n
Ca1 Ca1 EU1 122.7278(7) 4_454 2_555 n
Ca1 Ca1 EU1 85.3369(12) 4_454 4_444 n
Ca1 Ca1 EU1 0.0 4_454 4_454 n
O1 Ca1 O1 152.28349(20) 2_455 3_555 n
O1 Ca1 O1 125.8785(7) 2_455 -1_556 n
O1 Ca1 O1 76.9610(5) 2_455 -2_555 n
O1 Ca1 O1 72.9724(10) 2_455 101_455 n
O1 Ca1 O1 68.4808(4) 2_455 -104_445 n
O1 Ca1 EU1 100.6843(11) 2_455 2_455 n
O1 Ca1 EU1 160.11960(20) 2_455 2_555 n
O1 Ca1 EU1 69.8392(9) 2_455 4_444 n
O1 Ca1 EU1 38.6344(5) 2_455 4_454 n
O1 Ca1 O1 68.4808(4) 3_555 -1_556 n
O1 Ca1 O1 98.61030(30) 3_555 -2_555 n
O1 Ca1 O1 134.4730(9) 3_555 101_455 n
O1 Ca1 O1 98.61030(30) 3_555 -104_445 n
O1 Ca1 EU1 102.4437(9) 3_555 2_455 n
O1 Ca1 EU1 38.32660(10) 3_555 2_555 n
O1 Ca1 EU1 84.8101(8) 3_555 4_444 n
O1 Ca1 EU1 131.25909(20) 3_555 4_454 n
O1 Ca1 O1 152.28349(20) -1_556 -2_555 n
O1 Ca1 O1 76.9610(5) -1_556 101_455 n
O1 Ca1 O1 72.9723(10) -1_556 -104_445 n
O1 Ca1 EU1 38.6344(5) -1_556 2_455 n
O1 Ca1 EU1 69.8392(9) -1_556 2_555 n
O1 Ca1 EU1 100.6843(11) -1_556 4_444 n
O1 Ca1 EU1 160.11951(20) -1_556 4_454 n
O1 Ca1 O1 98.61030(30) -2_555 101_455 n
O1 Ca1 O1 134.4730(9) -2_555 -104_445 n
O1 Ca1 O1 98.61030(30) 101_455 -104_445 n
O1 Ca1 EU1 38.32660(10) 101_455 2_455 n
O1 Ca1 EU1 102.4437(9) 101_455 2_555 n
O1 Ca1 EU1 131.25909(20) 101_455 4_444 n
O1 Ca1 EU1 84.8101(8) 101_455 4_454 n
O1 Ca1 EU1 84.8101(8) -104_656 2_455 n
EU1 Ca1 EU1 85.3369(12) 2_455 2_555 n
EU1 Ca1 EU1 122.7278(7) 2_455 4_444 n
EU1 Ca1 EU1 122.7278(7) 2_455 4_454 n
EU1 Ca1 EU1 122.7278(7) 2_555 4_444 n
EU1 Ca1 EU1 122.7278(7) 2_555 4_454 n
EU1 Ca1 EU1 85.3369(12) 4_444 4_454 n
O1 W1 O1 107.1981(5) 1_555 -4_555 n
Ca1 O1 Ca1 103.0389(5) 3_554 4_444 n
Ca1 O1 W1 120.8829(9) 3_554 1_555 n
Ca1 O1 EU1 0.0 3_554 3_554 n
Ca1 O1 EU1 103.0389(5) 3_554 4_444 n
Ca1 O1 W1 131.7813(4) 4_444 1_555 n
Ca1 O1 EU1 103.0389(5) 4_444 3_554 n
Ca1 O1 EU1 0.0 4_444 4_444 n
W1 O1 EU1 120.8829(9) 1_555 3_554 n
W1 O1 EU1 131.7813(4) 1_555 4_444 n
EU1 O1 EU1 103.0389(5) 3_554 4_444 n
Ca1 EU1 Ca1 85.3369(12) 2_455 2_555 n
Ca1 EU1 Ca1 122.7278(7) 2_455 4_444 n
Ca1 EU1 Ca1 122.7278(7) 2_455 4_454 n
Ca1 EU1 O1 100.6843(11) 2_455 2_455 n
Ca1 EU1 O1 102.4437(9) 2_455 3_555 n
Ca1 EU1 O1 38.6344(5) 2_455 -1_556 n
Ca1 EU1 O1 131.25909(20) 2_455 -2_555 n
Ca1 EU1 O1 38.32660(10) 2_455 101_455 n
Ca1 EU1 O1 84.8101(8) 2_455 -104_445 n
Ca1 EU1 EU1 0.0 2_455 2_455 n
Ca1 EU1 EU1 85.3369(12) 2_455 2_555 n
Ca1 EU1 EU1 122.7278(7) 2_455 4_444 n
Ca1 EU1 EU1 122.7278(7) 2_455 4_454 n
Ca1 EU1 Ca1 122.7278(7) 2_555 4_444 n
Ca1 EU1 Ca1 122.7278(7) 2_555 4_454 n
Ca1 EU1 O1 160.11960(20) 2_555 2_455 n
Ca1 EU1 O1 38.32660(10) 2_555 3_555 n
Ca1 EU1 O1 69.8392(9) 2_555 -1_556 n
Ca1 EU1 O1 84.8101(8) 2_555 -2_555 n
Ca1 EU1 O1 102.4437(9) 2_555 101_455 n
Ca1 EU1 O1 131.25909(20) 2_555 -104_445 n
Ca1 EU1 EU1 85.3369(12) 2_555 2_455 n
Ca1 EU1 EU1 0.0 2_555 2_555 n
Ca1 EU1 EU1 122.7278(7) 2_555 4_444 n
Ca1 EU1 EU1 122.7278(7) 2_555 4_454 n
Ca1 EU1 Ca1 85.3369(12) 4_444 4_454 n
Ca1 EU1 O1 69.8392(9) 4_444 2_455 n
Ca1 EU1 O1 84.8101(8) 4_444 3_555 n
Ca1 EU1 O1 100.6843(11) 4_444 -1_556 n
Ca1 EU1 O1 102.4437(9) 4_444 -2_555 n
Ca1 EU1 O1 131.25909(20) 4_444 101_455 n
Ca1 EU1 O1 38.32660(10) 4_444 -104_445 n
Ca1 EU1 EU1 122.7278(7) 4_444 2_455 n
Ca1 EU1 EU1 122.7278(7) 4_444 2_555 n
Ca1 EU1 EU1 0.0 4_444 4_444 n
Ca1 EU1 EU1 85.3369(12) 4_444 4_454 n
Ca1 EU1 O1 38.6344(5) 4_454 2_455 n
Ca1 EU1 O1 131.25909(20) 4_454 3_555 n
Ca1 EU1 O1 160.11951(20) 4_454 -1_556 n
Ca1 EU1 O1 38.32660(10) 4_454 -2_555 n
Ca1 EU1 O1 84.8101(8) 4_454 101_455 n
Ca1 EU1 O1 69.8392(9) 4_454 104_333 n
Ca1 EU1 O1 102.4437(9) 4_454 -104_445 n
Ca1 EU1 EU1 122.7278(7) 4_454 2_455 n
Ca1 EU1 EU1 122.7278(7) 4_454 2_555 n
Ca1 EU1 EU1 85.3369(12) 4_454 4_444 n
Ca1 EU1 EU1 0.0 4_454 4_454 n
O1 EU1 O1 152.28349(20) 2_455 3_555 n
O1 EU1 O1 125.8785(7) 2_455 -1_556 n
O1 EU1 O1 76.9610(5) 2_455 -2_555 n
O1 EU1 O1 72.9724(10) 2_455 101_455 n
O1 EU1 O1 68.4808(4) 2_455 -104_445 n
O1 EU1 EU1 100.6843(11) 2_455 2_455 n
O1 EU1 EU1 160.11960(20) 2_455 2_555 n
O1 EU1 EU1 69.8392(9) 2_455 4_444 n
O1 EU1 EU1 38.6344(5) 2_455 4_454 n
O1 EU1 O1 68.4808(4) 3_555 -1_556 n
O1 EU1 O1 98.61030(30) 3_555 -2_555 n
O1 EU1 O1 134.4730(9) 3_555 101_455 n
O1 EU1 O1 98.61030(30) 3_555 -104_445 n
O1 EU1 EU1 102.4437(9) 3_555 2_455 n
O1 EU1 EU1 38.32660(10) 3_555 2_555 n
O1 EU1 EU1 84.8101(8) 3_555 4_444 n
O1 EU1 EU1 131.25909(20) 3_555 4_454 n
O1 EU1 O1 152.28349(20) -1_556 -2_555 n
O1 EU1 O1 76.9610(5) -1_556 101_455 n
O1 EU1 O1 72.9723(10) -1_556 -104_445 n
O1 EU1 EU1 38.6344(5) -1_556 2_455 n
O1 EU1 EU1 69.8392(9) -1_556 2_555 n
O1 EU1 EU1 100.6843(11) -1_556 4_444 n
O1 EU1 EU1 160.11951(20) -1_556 4_454 n
O1 EU1 O1 98.61030(30) -2_555 101_455 n
O1 EU1 O1 134.4730(9) -2_555 -104_445 n
O1 EU1 O1 98.61030(30) 101_455 -104_445 n
O1 EU1 EU1 38.32660(10) 101_455 2_455 n
O1 EU1 EU1 102.4437(9) 101_455 2_555 n
O1 EU1 EU1 131.25909(20) 101_455 4_444 n
O1 EU1 EU1 84.8101(8) 101_455 4_454 n
O1 EU1 EU1 84.8101(8) -104_656 2_455 n
EU1 EU1 EU1 85.3369(12) 2_455 2_555 n
EU1 EU1 EU1 122.7278(7) 2_455 4_444 n
EU1 EU1 EU1 122.7278(7) 2_455 4_454 n
EU1 EU1 EU1 122.7278(7) 2_555 4_444 n
EU1 EU1 EU1 122.7278(7) 2_555 4_454 n
EU1 EU1 EU1 85.3369(12) 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 3.87045(4) 2_455 n
Ca1 Ca1 3.87045(4) 2_555 n
Ca1 Ca1 3.87045(4) 4_444 n
Ca1 Ca1 3.87045(4) 4_454 n
Ca1 W1 3.70978(4) 3_455 n
Ca1 W1 3.70978(4) 3_465 n
Ca1 W1 3.70978(4) 3_555 n
Ca1 W1 3.70978(4) 3_565 n
Ca1 O1 2.463760(30) 2_455 n
Ca1 O1 2.480460(20) 3_555 n
Ca1 O1 2.463760(30) -1_556 n
Ca1 O1 2.480460(20) -2_555 n
Ca1 O1 2.480460(20) 101_455 n
Ca1 O1 2.463760(30) 104_555 n
Ca1 EU1 3.87045(4) 2_455 n
Ca1 EU1 3.87045(4) 2_555 n
Ca1 EU1 3.87045(4) 4_444 n
Ca1 EU1 3.87045(4) 4_454 n
W1 Ca1 3.70978(4) 3_454 n
W1 Ca1 3.70978(4) 3_464 n
W1 Ca1 3.70978(4) 3_554 n
W1 Ca1 3.70978(4) 3_564 n
W1 O1 1.765040(20) 1_555 n
W1 O1 1.765040(20) -4_555 n
W1 O1 1.765040(20) 103_555 n
W1 EU1 3.70978(4) 3_454 n
W1 EU1 3.70978(4) 3_464 n
W1 EU1 3.70978(4) 3_554 n
W1 EU1 3.70978(4) 3_564 n
O1 Ca1 2.480460(20) 3_554 n
O1 Ca1 2.463760(30) 4_444 n
O1 W1 1.765040(20) 1_555 n
O1 EU1 2.480460(20) 3_554 n
O1 EU1 2.463760(30) 4_444 n
EU1 Ca1 3.87045(4) 2_455 n
EU1 Ca1 3.87045(4) 2_555 n
EU1 Ca1 3.87045(4) 4_444 n
EU1 Ca1 3.87045(4) 4_454 n
EU1 W1 3.70978(4) 3_455 n
EU1 W1 3.70978(4) 3_465 n
EU1 W1 3.70978(4) 3_555 n
EU1 W1 3.70978(4) 3_565 n
EU1 O1 2.463760(30) 2_455 n
EU1 O1 2.480460(20) 3_555 n
EU1 O1 2.463760(30) -1_556 n
EU1 O1 2.480460(20) -2_555 n
EU1 O1 2.480460(20) 101_455 n
EU1 O1 2.463760(30) 104_555 n
EU1 EU1 3.87045(4) 2_455 n
EU1 EU1 3.87045(4) 2_555 n
EU1 EU1 3.87045(4) 4_444 n
EU1 EU1 3.87045(4) 4_454 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
391.0 0.002558 338.72903 338.72955
339.0 0.002950 338.29559 338.29608
372.0 0.002688 337.86292 337.86343
348.0 0.002874 337.43100 337.43152
376.0 0.002660 336.99991 337.00040
397.0 0.002519 336.56961 336.57010
340.0 0.002941 336.14008 336.14053
384.0 0.002604 335.71130 335.71179
359.0 0.002786 335.28336 335.28381
327.0 0.003058 334.85617 334.85663
336.0 0.002976 334.42978 334.43024
370.0 0.002703 334.00412 334.00461
337.0 0.002967 333.57928 333.57974
366.0 0.002732 333.15521 333.15564
336.0 0.002976 332.73190 332.73236
357.0 0.002801 332.30939 332.30978
367.0 0.002725 331.88763 331.88803
370.0 0.002703 331.46664 331.46704
369.0 0.002710 331.04645 331.04684
332.0 0.003012 330.62698 330.62744
341.0 0.002933 330.20831 330.20877
331.0 0.003021 329.79041 329.79077
328.0 0.003049 329.37326 329.37366
323.0 0.003096 328.95688 328.95728
296.0 0.003378 328.54129 328.54172
370.0 0.002703 328.12640 328.12680
375.0 0.002667 327.71231 327.71271
358.0 0.002793 327.29898 327.29938
327.0 0.003058 326.88638 326.88681
342.0 0.002924 326.47458 326.47498
335.0 0.002985 326.06354 326.06390
342.0 0.002924 325.65323 325.65363
360.0 0.002778 325.24368 325.24405
320.0 0.003125 324.83490 324.83527
345.0 0.002899 324.42682 324.42719
314.0 0.003185 324.01953 324.01990
364.0 0.002747 323.61298 323.61337
338.0 0.002959 323.20718 323.20755
345.0 0.002899 322.80212 322.80246
346.0 0.002890 322.39783 322.39819
321.0 0.003115 321.99426 321.99463
343.0 0.002915 321.59146 321.59183
295.0 0.003390 321.18936 321.18976
333.0 0.003003 320.78806 320.78839
292.0 0.003425 320.38748 320.38776
346.0 0.002890 319.98764 319.98798
310.0 0.003226 319.58850 319.58881
329.0 0.003040 319.19012 319.19046
357.0 0.002801 318.79248 318.79279
294.0 0.003401 318.39560 318.39590
335.0 0.002985 317.99942 317.99976
332.0 0.003012 317.60397 317.60425
349.0 0.002865 317.20926 317.20959
336.0 0.002976 316.81531 316.81561
306.0 0.003268 316.42206 316.42233
310.0 0.003226 316.02951 316.02979
326.0 0.003067 315.63776 315.63803
298.0 0.003356 315.24670 315.24695
321.0 0.003115 314.85635 314.85660
314.0 0.003185 314.46674 317.43622
321.0 0.003115 314.07785 317.06323
325.0 0.003077 313.68967 318.16739
321.0 0.003115 313.30225 317.80392
314.0 0.003185 312.91553 317.44135
331.0 0.003021 312.52948 317.07974
295.0 0.003390 312.14420 316.71902
335.0 0.002985 311.75964 316.35928
312.0 0.003205 311.37579 316.00043
311.0 0.003215 310.99265 315.64243
327.0 0.003058 310.61020 315.28540
322.0 0.003106 310.22849 314.92929
321.0 0.003115 309.84747 314.57410
299.0 0.003344 309.46719 314.21982
280.0 0.00357 309.08759 313.86649
288.0 0.003472 308.70871 313.51404
318.0 0.003145 308.33054 313.16260
302.0 0.003311 307.95303 312.81201
295.0 0.003390 307.57629 312.46237
282.0 0.00355 307.20023 312.11365
297.0 0.003367 306.82486 311.76590
306.0 0.003268 306.45023 311.41910
295.0 0.003390 306.07626 311.07324
291.0 0.003436 305.70300 310.72824
315.0 0.003175 305.33044 310.38419
274.0 0.00365 304.95859 310.04114
329.0 0.003040 304.58743 309.69904
322.0 0.003106 304.21692 309.35779
294.0 0.003401 303.84717 309.01755
311.0 0.003215 303.47809 308.67825
284.0 0.00352 303.10971 308.33990
300.0 0.003333 302.74197 308.00253
299.0 0.003344 302.37497 307.66611
318.0 0.003145 302.00864 307.33060
316.0 0.003165 301.64301 306.99606
306.0 0.003268 301.27805 306.66251
270.0 0.00370 300.91379 306.32993
316.0 0.003165 300.55023 305.99829
308.0 0.003247 300.18732 305.66757
313.0 0.003195 299.82513 305.33786
323.0 0.003096 299.46359 305.00916
286.0 0.003497 299.10272 304.68137
309.0 0.003236 298.74255 304.35461
255.0 0.00392 298.38306 304.02884
309.0 0.003236 298.02423 303.70395
305.0 0.003279 297.66611 303.38019
297.0 0.003367 297.30862 303.05731
282.0 0.00355 296.95187 302.73547
313.0 0.003195 296.59570 302.41452
336.0 0.002976 296.24026 302.09473
276.0 0.00362 295.88550 301.77582
288.0 0.003472 295.53140 301.45795
287.0 0.003484 295.17798 301.14114
299.0 0.003344 294.82520 300.82520
290.0 0.003448 294.47308 300.51035
263.0 0.00380 294.12167 300.19659
301.0 0.003322 293.77090 299.88373
297.0 0.003367 293.42078 299.57193
278.0 0.00360 293.07132 299.26117
294.0 0.003401 292.72256 298.95139
281.0 0.00356 292.37442 298.64267
275.0 0.00364 292.02698 298.33505
293.0 0.003413 291.68015 298.02835
301.0 0.003322 291.33401 297.72275
266.0 0.00376 290.98853 297.41815
281.0 0.00356 290.64371 297.11472
304.0 0.003289 290.29953 296.81229
307.0 0.003257 289.95599 296.51086
276.0 0.00362 289.61313 296.21057
314.0 0.003185 289.27090 295.91125
283.0 0.00353 288.92932 295.61307
294.0 0.003401 288.58841 295.31598
305.0 0.003279 288.24814 295.01996
276.0 0.00362 287.90851 294.72501
268.0 0.00373 287.56955 294.43112
285.0 0.00351 287.23120 294.13837
292.0 0.003425 286.89352 293.84671
281.0 0.00356 286.55649 293.55615
279.0 0.00358 286.22009 293.26675
324.0 0.003086 285.88431 292.97833
293.0 0.003413 285.54919 292.69116
272.0 0.00368 285.21472 292.40509
317.0 0.003155 284.88089 292.12015
294.0 0.003401 284.54767 291.83630
278.0 0.00360 284.21512 291.55365
265.0 0.00377 283.88318 291.27216
299.0 0.003344 283.55188 290.99176
289.0 0.003460 283.22122 290.71255
258.0 0.00388 282.89120 290.43454
283.0 0.00353 282.56180 290.15768
301.0 0.003322 282.23303 289.88205
282.0 0.00355 281.90491 289.60754
279.0 0.00358 281.57736 289.33420
289.0 0.003460 281.25049 289.06219
260.0 0.00385 280.92422 288.79123
275.0 0.00364 280.59863 288.52158
267.0 0.00375 280.27359 288.25320
279.0 0.00358 279.94922 287.98599
281.0 0.00356 279.62546 287.72000
268.0 0.00373 279.30234 287.45526
261.0 0.00383 278.97983 287.19180
305.0 0.003279 278.65793 286.92960
272.0 0.00368 278.33667 286.66867
267.0 0.00375 278.01602 286.40903
311.0 0.003215 277.69598 286.15067
293.0 0.003413 277.37656 285.89362
281.0 0.00356 277.05774 285.63782
236.0 0.00424 276.73956 285.38342
265.0 0.00377 276.42197 285.13028
285.0 0.00351 276.10501 284.87851
273.0 0.00366 275.78864 284.62808
251.0 0.00398 275.47290 284.37903
263.0 0.00380 275.15778 284.13135
284.0 0.00352 274.84326 283.88501
305.0 0.003279 274.52930 283.64001
298.0 0.003356 274.21600 283.39655
268.0 0.00373 273.90329 283.15433
272.0 0.00368 273.59119 282.91370
271.0 0.00369 273.27972 282.67444
276.0 0.00362 272.96881 282.43655
268.0 0.00373 272.65851 282.20023
295.0 0.003390 272.34882 281.96527
287.0 0.003484 272.03973 281.73187
275.0 0.00364 271.73123 281.49994
281.0 0.00356 271.42334 281.26953
274.0 0.00365 271.11603 281.04065
263.0 0.00380 270.80933 280.81329
305.0 0.003279 270.50320 280.58746
276.0 0.00362 270.19769 280.36322
270.0 0.00370 269.89279 280.14053
256.0 0.00391 269.58847 279.91953
293.0 0.003413 269.28473 279.70001
278.0 0.00360 268.98157 279.48221
263.0 0.00380 268.67902 279.26602
276.0 0.00362 268.37708 279.05148
302.0 0.003311 268.07568 278.83865
287.0 0.003484 267.77490 278.62750
243.0 0.00412 267.47467 278.41800
277.0 0.00361 267.17508 278.21027
295.0 0.003390 266.87604 278.00430
278.0 0.00360 266.57761 277.80011
256.0 0.00391 266.27969 277.59769
306.0 0.003268 265.98242 277.39700
272.0 0.00368 265.68570 277.19821
252.0 0.00397 265.38956 277.00122
274.0 0.00365 265.09402 276.80615
289.0 0.003460 264.79904 276.61295
290.0 0.003448 264.50467 276.42169
245.0 0.00408 264.21085 276.23230
272.0 0.00368 263.91760 276.04483
331.0 0.003021 263.62491 275.85944
321.0 0.003115 263.33282 275.67599
265.0 0.00377 263.04129 275.49457
253.0 0.00395 262.75037 275.31528
272.0 0.00368 262.45996 275.13794
242.0 0.00413 262.17014 274.96277
270.0 0.00370 261.88089 274.78970
292.0 0.003425 261.59222 274.61880
292.0 0.003425 261.30411 274.45010
294.0 0.003401 261.01657 274.28363
266.0 0.00376 260.72958 274.11935
290.0 0.003448 260.44318 273.95740
299.0 0.003344 260.15732 273.79770
255.0 0.00392 259.87204 273.64041
282.0 0.00355 259.58728 273.48541
283.0 0.00353 259.30313 273.33286
276.0 0.00362 259.01953 273.18277
272.0 0.00368 258.73645 273.03513
286.0 0.003497 258.45398 272.88995
283.0 0.00353 258.17203 272.74741
267.0 0.00375 257.89066 272.60733
284.0 0.00352 257.60983 272.46991
285.0 0.00351 257.32956 272.33524
271.0 0.00369 257.04987 272.20319
278.0 0.00360 256.77069 272.07391
266.0 0.00376 256.49207 271.94739
272.0 0.00368 256.21402 271.82376
252.0 0.00397 255.93649 271.70294
270.0 0.00370 255.65955 271.58505
301.0 0.003322 255.38313 271.47015
283.0 0.00353 255.10727 271.35825
303.0 0.003300 254.83194 271.24939
284.0 0.00352 254.55717 271.14371
308.0 0.003247 254.28294 271.04111
291.0 0.003436 254.00926 270.94183
246.0 0.00407 253.73610 270.84579
261.0 0.00383 253.46352 270.75302
256.0 0.00391 253.19145 270.66370
273.0 0.00366 252.91994 270.57782
279.0 0.00358 252.64894 270.49545
278.0 0.00360 252.37851 270.41669
264.0 0.00379 252.10860 270.34155
251.0 0.00398 251.83922 270.27011
280.0 0.00357 251.57040 270.20242
258.0 0.00388 251.30209 270.13864
288.0 0.003472 251.03435 270.07874
255.0 0.00392 250.76712 270.02283
277.0 0.00361 250.50043 269.97098
305.0 0.003279 250.23425 269.92328
294.0 0.003401 249.96863 269.87979
257.0 0.00389 249.70352 269.84064
290.0 0.003448 249.43895 269.80585
255.0 0.00392 249.17490 269.77557
272.0 0.00368 248.91138 269.74985
279.0 0.00358 248.64839 269.72882
266.0 0.00376 248.38594 269.71252
270.0 0.00370 248.12398 269.70108
283.0 0.00353 247.86256 269.69461
280.0 0.00357 247.60167 269.69324
276.0 0.00362 247.34131 269.69699
238.0 0.00420 247.08145 269.70609
267.0 0.00375 246.82213 269.72052
285.0 0.00351 246.56331 269.74051
285.0 0.00351 246.30502 269.76608
299.0 0.003344 246.04726 269.79749
279.0 0.00358 245.79001 269.83478
276.0 0.00362 245.53325 269.87805
281.0 0.00356 245.27704 269.92749
296.0 0.003378 245.02133 269.98328
293.0 0.003413 244.76613 270.04544
293.0 0.003413 244.51144 270.11423
267.0 0.00375 244.25728 270.18982
257.0 0.00389 244.00363 270.27231
250.0 0.00400 243.75047 270.36182
262.0 0.00382 243.49785 270.45865
251.0 0.00398 243.24573 270.56296
289.0 0.003460 242.99411 270.67484
258.0 0.00388 242.74300 270.79449
249.0 0.00402 242.49239 270.92218
272.0 0.00368 242.24229 271.05807
281.0 0.00356 241.99269 271.20233
289.0 0.003460 241.74361 271.35526
291.0 0.003436 241.49503 271.51706
240.0 0.00417 241.24692 271.68787
258.0 0.00388 240.99934 271.86807
314.0 0.003185 240.75227 272.05783
275.0 0.00364 240.50569 272.25739
266.0 0.00376 240.25960 272.46710
275.0 0.00364 240.01401 272.68710
297.0 0.003367 239.76892 272.91785
282.0 0.00355 239.52434 273.15948
290.0 0.003448 239.28024 273.41241
267.0 0.00375 239.03664 273.67694
282.0 0.00355 238.79353 273.95334
281.0 0.00356 238.55093 274.24203
279.0 0.00358 238.30882 274.54337
272.0 0.00368 238.06717 274.85764
265.0 0.00377 237.82603 275.18524
281.0 0.00356 237.58540 275.52667
318.0 0.003145 237.34525 275.88229
303.0 0.003300 237.10556 276.25250
276.0 0.00362 236.86639 276.63776
273.0 0.00366 236.62772 277.03857
253.0 0.00395 236.38951 277.45544
279.0 0.00358 236.15176 277.88876
279.0 0.00358 235.91454 278.33914
312.0 0.003205 235.67780 278.80719
289.0 0.003460 235.44153 279.29333
290.0 0.003448 235.20573 279.79822
283.0 0.00353 234.97043 280.32257
283.0 0.00353 234.73561 280.86694
280.0 0.00357 234.50127 281.43195
306.0 0.003268 234.26741 282.01843
304.0 0.003289 234.03400 282.62695
266.0 0.00376 233.80112 283.25848
279.0 0.00358 233.56868 283.91373
292.0 0.003425 233.33672 284.59351
301.0 0.003322 233.10522 285.29871
296.0 0.003378 232.87422 286.03021
292.0 0.003425 232.64371 286.78912
250.0 0.00400 232.41364 287.57626
295.0 0.003390 232.18404 288.39279
281.0 0.00356 231.95493 289.23981
340.0 0.002941 231.72629 290.11841
301.0 0.003322 231.49812 291.02985
322.0 0.003106 231.27042 291.97540
293.0 0.003413 231.04317 292.95633
302.0 0.003311 230.81641 293.97415
296.0 0.003378 230.59010 295.03027
333.0 0.003003 230.36426 296.12619
284.0 0.00352 230.13887 297.26361
269.0 0.00372 229.91399 298.44424
311.0 0.003215 229.68953 299.66980
288.0 0.003472 229.46555 300.94229
282.0 0.00355 229.24202 302.26364
334.0 0.002994 229.01898 303.63596
305.0 0.003279 228.79637 305.06146
316.0 0.003165 228.57423 306.54254
323.0 0.003096 228.35254 308.08160
301.0 0.003322 228.13135 309.68137
335.0 0.002985 227.91057 311.34448
330.0 0.003030 227.69026 313.07391
343.0 0.002915 227.47041 314.87280
286.0 0.003497 227.25101 316.74438
337.0 0.002967 227.03207 318.69217
363.0 0.002755 226.81360 320.71988
308.0 0.003247 226.59557 322.83130
328.0 0.003049 226.37798 325.03073
341.0 0.002933 226.16086 327.32257
344.0 0.002907 225.94417 329.71146
329.0 0.003040 225.72794 332.20245
403.0 0.002481 225.51215 334.80087
331.0 0.003021 225.29684 337.51248
339.0 0.002950 225.08194 340.34323
332.0 0.003012 224.86751 343.29974
336.0 0.002976 224.65352 346.38889
384.0 0.002604 224.43999 349.61810
382.0 0.002618 224.22688 352.99524
355.0 0.002817 224.01422 356.52896
357.0 0.002801 223.80202 360.22833
341.0 0.002933 223.59026 364.10318
364.0 0.002747 223.37892 368.16406
349.0 0.002865 223.16803 372.42233
360.0 0.002778 222.95758 376.89026
369.0 0.002710 222.74759 381.58102
371.0 0.002695 222.53802 386.50882
357.0 0.002801 222.32887 391.68909
404.0 0.002475 222.12019 397.13852
395.0 0.002532 221.91193 402.87515
416.0 0.002404 221.70413 408.91861
365.0 0.002740 221.49673 415.29013
388.0 0.002577 221.28978 422.01291
383.0 0.002611 221.08327 429.11218
464.0 0.002155 220.87720 436.61542
417.0 0.002398 220.67152 444.55273
440.0 0.002273 220.46632 452.95706
395.0 0.002532 220.26154 461.86432
420.0 0.002381 220.05717 471.31424
428.0 0.002336 219.85326 481.35022
442.0 0.002262 219.64975 492.02026
468.0 0.002137 219.44667 503.37726
463.0 0.002160 219.24405 515.47961
501.0 0.001996 219.04182 528.39215
499.0 0.002004 218.84003 542.18671
499.0 0.002004 218.63866 556.94330
505.0 0.001980 218.43773 572.75092
525.0 0.001905 218.23721 589.70929
542.0 0.001845 218.03711 607.92963
564.0 0.001773 217.83743 627.53723
583.0 0.001715 217.63820 648.67291
580.0 0.001724 217.43936 671.49561
585.0 0.001709 217.24095 696.18524
657.0 0.001522 217.04295 722.94653
654.0 0.001529 216.84538 752.01306
613.0 0.001631 216.64824 783.65308
715.0 0.001399 216.45151 818.17682
734.0 0.001362 216.25517 855.94611
740.0 0.001351 216.05927 897.38873
849.0 0.001178 215.86380 943.01624
903.0 0.001107 215.66873 993.45227
966.0 0.001035 215.47406 1049.47021
1004.0 0.000996 215.27980 1112.04761
1108.0 0.000903 215.08598 1182.43945
1177.0 0.000850 214.89256 1262.27930
1378.0 0.000726 214.69955 1353.70728
1483.0 0.000674 214.50694 1459.53186
1653.0 0.000605 214.31476 1583.41882
1927.0 0.000519 214.12299 1730.09790
2159.0 0.000463 213.93161 1905.57153
2384.0 0.000419 213.74063 2117.29102
2820.0 0.000355 213.55008 2374.26196
3236.0 0.0003090 213.35994 2687.03247
3696.0 0.0002706 213.17018 3067.50928
4185.0 0.0002389 212.98083 3528.56519
4782.0 0.0002091 212.79192 4083.38843
5467.0 0.0001829 212.60338 4744.56934
6196.0 0.0001614 212.41524 5522.88379
7042.0 0.0001420 212.22751 6425.73535
7857.0 0.0001273 212.04018 7455.13379
8776.0 0.0001139 211.85326 8604.95898
9800.0 0.0001020 211.66673 9857.22363
10560.0 0.0000947 211.48061 11177.15137
11673.0 0.0000857 211.29488 12507.71973
12609.0 0.0000793 211.10954 13766.09180
13264.0 0.0000754 210.92462 14846.61816
13952.0 0.0000717 210.74008 15635.36426
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609.0 . . .
