#------------------------------------------------------------------------------
#$Date: 2025-07-06 17:55:08 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300679 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/03/7250398.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_7250398
loop_
_publ_author_name
'Kopylova, Yu. O.'
'Volkov, S. N.'
'Krzhizhanovskaya, M. G.'
'Banaru, A. M.'
'Yukhno, V. A.'
'Aksenov, S. M.'
'Bubnova, R. S.'
_publ_section_title
;
 Thermal evolution of the Ca2B2O5 crystal structure through γ ↔
 β′ ↔ α phase transitions and the crystal structure of the
 incommensurately modulated β′-phase
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4196
_journal_page_last               4208
_journal_paper_doi               10.1039/D5CE00200A
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'B2 Ca2 O5'
_chemical_formula_weight         181.8
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_block_doi                 10.5517/ccdc.csd.cc2mfvwt
_audit_update_record
;
2025-02-23 deposited with the CCDC.	2025-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.336
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.6489
_cell_length_b                   5.2142
_cell_length_c                   11.601
_cell_measurement_reflns_used    918
_cell_measurement_temperature    900.0(8)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      4.27
_cell_volume                     220.538
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_diffrn_ambient_temperature      900
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.9
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1703
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         29.11
_diffrn_reflns_theta_min         3.52
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.499
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.7373
_exptl_crystal_description       prizm
_exptl_crystal_F_000             180
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.1742
_refine_ls_goodness_of_fit_ref   2.0051
_refine_ls_number_constraints    0
_refine_ls_number_parameters     46
_refine_ls_number_reflns         526
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.0154
_refine_ls_shift/su_mean         0.0029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.02P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                402
_reflns_number_total             526
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            d5ce00200a2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7250398--7250409.cif.
;
_cod_original_cell_volume        220.5383
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_database_code               7250398
_jana_m40_file
;
    5    0    0    1    0
 2.291837 0.000000 0.000000 0.000000 0.000000 0.000000      100000
 0.000000 0.000000 0.000000                                 000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
Ca1       1  2     1.000000 0.765188-0.400159 0.143290
 0.024937 0.028331 0.059209-0.001567 0.001734 0.010969      0111111111
O1        3  2     1.000000 0.750310 0.830344 0.404179
 0.040254 0.023444 0.180962-0.002813-0.017756-0.004658      0111111111
O2        3  2     1.000000 0.751153 0.407448 0.328078
 0.057413 0.052471 0.050738 0.019765-0.002463-0.021827      0111111111
O3        3  2     0.500000 0.474221 0.074991-0.012902
 0.081648 0.058475 0.049134 0.033085 0.029692 0.010045      0111111111
B1        2  2     1.000000 0.677345 0.583566 0.407680
 0.023653 0.026986 0.029139 0.002376 0.000639 0.000759      0111111111
--------------------------   s.u. block   --------------------------------------
 0.014311 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Ca1                0.000000 0.000247 0.000161 0.000090
 0.000580 0.000612 0.000757 0.000324 0.000434 0.000418
O1                 0.000000 0.000959 0.000694 0.000470
 0.002339 0.001846 0.005633 0.001528 0.002682 0.002422
O2                 0.000000 0.001059 0.000626 0.000333
 0.002603 0.002427 0.002433 0.001554 0.001873 0.001663
O3                 0.000000 0.002918 0.001280 0.000832
 0.006283 0.006460 0.005365 0.005283 0.004582 0.004649
B1                 0.000000 0.001299 0.000846 0.000435
 0.002364 0.002525 0.002543 0.001733 0.001811 0.001851
--------------------------   Saved points   ------------------------------------
    0
--------------------------   Critical points   ---------------------------------
    0
--------------------------   Fourier maxima   ----------------------------------
    1    1    1
Max1      1  1     1.000000 0.964346-0.014444 0.833018      000  0  0  0
     0.41     0.22
Max2      1  1     1.000000 0.453611-0.001928 0.603740      000  0  0  0
     0.25     0.20
Max3      1  1     1.000000 0.339377 0.193920 0.560858      000  0  0  0
     0.24     0.13
Max4      1  1     1.000000 0.115812 0.199473 0.563564      000  0  0  0
     0.23     0.13
Max5      1  1     1.000000 0.310257 0.200408 0.669982      000  0  0  0
     0.25     0.12
Max6      1  1     1.000000 0.396015 0.055634 0.471213      000  0  0  0
     0.21     0.11
Max7      1  1     1.000000 0.727488 0.049288 0.015696      000  0  0  0
     0.17     0.10
Max8      1  1     1.000000 0.114270-0.016736 0.656477      000  0  0  0
     0.19     0.09
Max9      1  1     1.000000 0.398250 0.075891 0.254531      000  0  0  0
     0.13     0.07
Max10     1  1     1.000000 0.134009 0.069767 0.060583      000  0  0  0
     0.12     0.07
--------------------------   Fourier minima   ----------------------------------
    1    1    1
Min1      1  1     1.000000 0.165681 0.071357 0.412303      000  0  0  0
     0.34     0.22
Min2      1  1     1.000000 0.265992-0.015080 0.315286      000  0  0  0
     0.35     0.18
Min3      1  1     1.000000 0.254969 0.146185 0.127990      000  0  0  0
     0.27     0.15
Min4      1  1     1.000000 0.295210 0.186631 0.321189      000  0  0  0
     0.24     0.14
Min5      1  1     1.000000 0.000000 0.000000 0.500000      000  0  0  0
     0.21     0.13
#--------------------------------------------------------------------------------
;
_jana_m41_file
;
usecutoff 0 cutoffmn 0.05 cutoffmx 20
usecutoffsat 0 cutoffsatmn 0.5 cutoffsatmx 20
end
*******************************************************************************
# Cell parameters - a,b,c,alpha,beta,gamma
 3.648900 5.214200 11.60100 90.00000 92.33600 90.00000      000000
----------------------------   s.u. block   -----------------------------------
# Cell parameters - a,b,c,alpha,beta,gamma
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
#-------------------------------------------------------------------------------
;
_jana_m50_file
;
Version Jana2020
title
cell 3.6489 5.2142 11.601 90 92.336 90
esdcell 0 0 0 0 0 0
spgroup P21/c 14 22
lattice P
symmetry x y z
symmetry -x y+1/2 -z+1/2
symmetry -x -y -z
symmetry x -y+1/2 z+1/2
unitsnumb 2
atlist Ca2 B2 O5
formtab -62
atom Ca atradius 0.81 color 90150189
atom B atradius 0.81 color 31162015
atom O atradius 0.74 color 254003000
roundmethod 1 autrefkeys 1
end
*******************************************************************************
refine
end refine
fourier
  maptype 6 positive 10 negative 5 usesnlim 1 snlmx 0.5
end fourier
dist
  angles 1 expdmax 45
  selfirst Ca1 B1
  selsecnd O1 O2 O3
end dist
contour
end contour
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.7652(2) -0.40016(16) 0.14329(9) Uani 0.0375(4) 4 1 d . . .
O1 O 0.7503(10) 0.8303(7) 0.4042(5) Uani 0.082(2) 4 1 d . . .
O2 O 0.7512(11) 0.4074(6) 0.3281(3) Uani 0.0537(14) 4 1 d . . .
O3 O 0.474(3) 0.0750(13) -0.0129(8) Uani 0.062(4) 4 0.5 d . . .
B1 B 0.6773(13) 0.5836(8) 0.4077(4) Uani 0.0266(14) 4 1 d . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B 0.0013 0.0007 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Ca 0.2262 0.3064 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Ca1 O1 1_545 . 2_635 112.79(15) ?
O1 Ca1 O1 1_545 . 2_735 118.75(15) ?
O1 Ca1 O1 1_545 . 4_554 150.80(11) ?
O1 Ca1 O2 1_545 . 1_545 46.69(11) ?
O1 Ca1 O2 1_545 . 2_645 66.42(11) ?
O1 Ca1 O2 1_545 . 2_745 70.41(12) ?
O1 Ca1 O3 1_545 . . 102.77(17) ?
O1 Ca1 O3 1_545 . 3_655 107.7(2) ?
O1 Ca1 O1 2_635 . 2_735 100.80(13) ?
O1 Ca1 O1 2_635 . 4_554 82.24(15) ?
O1 Ca1 O2 2_635 . 1_545 85.06(16) ?
O1 Ca1 O2 2_635 . 2_645 79.53(12) ?
O1 Ca1 O2 2_635 . 2_745 172.48(15) ?
O1 Ca1 O3 2_635 . . 94.8(2) ?
O1 Ca1 O3 2_635 . 3_655 90.4(2) ?
O1 Ca1 O1 2_735 . 4_554 80.16(15) ?
O1 Ca1 O2 2_735 . 1_545 90.18(16) ?
O1 Ca1 O2 2_735 . 2_645 173.68(16) ?
O1 Ca1 O2 2_735 . 2_745 82.85(13) ?
O1 Ca1 O3 2_735 . . 124.3(2) ?
O1 Ca1 O3 2_735 . 3_655 122.1(3) ?
O1 Ca1 O2 4_554 . 1_545 162.27(12) ?
O1 Ca1 O2 4_554 . 2_645 93.66(12) ?
O1 Ca1 O2 4_554 . 2_745 91.99(12) ?
O1 Ca1 O3 4_554 . . 49.43(18) ?
O1 Ca1 O3 4_554 . 3_655 45.1(2) ?
O2 Ca1 O2 1_545 . 2_645 96.14(13) ?
O2 Ca1 O2 1_545 . 2_745 101.58(13) ?
O2 Ca1 O3 1_545 . . 144.6(2) ?
O2 Ca1 O3 1_545 . 3_655 147.6(3) ?
O2 Ca1 O2 2_645 . 2_745 96.12(12) ?
O2 Ca1 O3 2_645 . . 49.5(2) ?
O2 Ca1 O3 2_645 . 3_655 51.6(3) ?
O2 Ca1 O3 2_745 . . 77.73(19) ?
O2 Ca1 O3 2_745 . 3_655 82.1(2) ?
O3 Ca1 O3 . . 3_655 5.6(2) ?
O1 B1 O2 . . . 127.1(5) ?
O1 B1 O3 . . 2_655 98.6(5) ?
O1 B1 O3 . . 4_555 132.9(5) ?
O2 B1 O3 . . 2_655 134.2(5) ?
O2 B1 O3 . . 4_555 99.7(4) ?
O3 B1 O3 2_655 . 4_555 35.1(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ca1 O1 . 1_545 3.259(5) ?
Ca1 O1 . 2_635 2.394(4) ?
Ca1 O1 . 2_735 2.342(4) ?
Ca1 O1 . 4_554 2.796(6) ?
Ca1 O2 . 1_545 2.369(4) ?
Ca1 O2 . 2_645 2.507(4) ?
Ca1 O2 . 2_745 2.398(4) ?
Ca1 O3 . . 3.224(8) ?
Ca1 O3 . 3_655 2.412(8) ?
B1 O1 . . 1.315(6) ?
B1 O2 . . 1.337(6) ?
B1 O3 . 2_655 1.361(11) ?
B1 O3 . 4_555 1.462(10) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?
loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?
loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?
loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?
loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_c_label
_jana_atom_site_adp_c_type_symbol
_jana_atom_site_adp_c_111
_jana_atom_site_adp_c_112
_jana_atom_site_adp_c_113
_jana_atom_site_adp_c_122
_jana_atom_site_adp_c_123
_jana_atom_site_adp_c_133
_jana_atom_site_adp_c_222
_jana_atom_site_adp_c_223
_jana_atom_site_adp_c_233
_jana_atom_site_adp_c_333
? ? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_d_label
_jana_atom_site_adp_d_type_symbol
_jana_atom_site_adp_d_1111
_jana_atom_site_adp_d_1112
_jana_atom_site_adp_d_1113
_jana_atom_site_adp_d_1122
_jana_atom_site_adp_d_1123
_jana_atom_site_adp_d_1133
_jana_atom_site_adp_d_1222
_jana_atom_site_adp_d_1223
_jana_atom_site_adp_d_1233
_jana_atom_site_adp_d_1333
_jana_atom_site_adp_d_2222
_jana_atom_site_adp_d_2223
_jana_atom_site_adp_d_2233
_jana_atom_site_adp_d_2333
_jana_atom_site_adp_d_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_e_label
_jana_atom_site_adp_e_type_symbol
_jana_atom_site_adp_e_11111
_jana_atom_site_adp_e_11112
_jana_atom_site_adp_e_11113
_jana_atom_site_adp_e_11122
_jana_atom_site_adp_e_11123
_jana_atom_site_adp_e_11133
_jana_atom_site_adp_e_11222
_jana_atom_site_adp_e_11223
_jana_atom_site_adp_e_11233
_jana_atom_site_adp_e_11333
_jana_atom_site_adp_e_12222
_jana_atom_site_adp_e_12223
_jana_atom_site_adp_e_12233
_jana_atom_site_adp_e_12333
_jana_atom_site_adp_e_13333
_jana_atom_site_adp_e_22222
_jana_atom_site_adp_e_22223
_jana_atom_site_adp_e_22233
_jana_atom_site_adp_e_22333
_jana_atom_site_adp_e_23333
_jana_atom_site_adp_e_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_f_label
_jana_atom_site_adp_f_type_symbol
_jana_atom_site_adp_f_111111
_jana_atom_site_adp_f_111112
_jana_atom_site_adp_f_111113
_jana_atom_site_adp_f_111122
_jana_atom_site_adp_f_111123
_jana_atom_site_adp_f_111133
_jana_atom_site_adp_f_111222
_jana_atom_site_adp_f_111223
_jana_atom_site_adp_f_111233
_jana_atom_site_adp_f_111333
_jana_atom_site_adp_f_112222
_jana_atom_site_adp_f_112223
_jana_atom_site_adp_f_112233
_jana_atom_site_adp_f_112333
_jana_atom_site_adp_f_113333
_jana_atom_site_adp_f_122222
_jana_atom_site_adp_f_122223
_jana_atom_site_adp_f_122233
_jana_atom_site_adp_f_122333
_jana_atom_site_adp_f_123333
_jana_atom_site_adp_f_133333
_jana_atom_site_adp_f_222222
_jana_atom_site_adp_f_222223
_jana_atom_site_adp_f_222233
_jana_atom_site_adp_f_222333
_jana_atom_site_adp_f_223333
_jana_atom_site_adp_f_233333
_jana_atom_site_adp_f_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
