#------------------------------------------------------------------------------
#$Date: 2022-02-02 12:16:51 +0200 (Wed, 02 Feb 2022) $
#$Revision: 272424 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/62/1566261.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_1566261
loop_
_publ_author_name
'Jakub Plasil'
'Jan Hlousek'
'Anatoly V. Kasatkin'
'Dmitry I. Belakovskiy'
'Jiri Cejka'
'Dmitry Chernyshov'
_publ_section_title
;
 Jezekite, Na8[(UO2)(CO3)3](SO4)2 . 3H2O, a new uranyl mineral from
 Jachymov, Czech Republic
;
_journal_name_full               'Journal of GeoSciences'
_journal_page_first              259
_journal_page_last               267
_journal_paper_doi               10.3190/jgeosci.203
_journal_volume                  60
_journal_year                    2015
_chemical_formula_sum            'C3 Na8 O22 S2 U'
_chemical_formula_weight         874.1
_space_group_IT_number           189
_space_group_name_Hall           'P -6 -2'
_space_group_name_H-M_alt        'P -6 2 m'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      189
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   9.0664(12)
_cell_length_b                   9.0664(12)
_cell_length_c                   6.9110(6)
_cell_measurement_reflns_used    1403
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      3.91
_cell_volume                     491.97(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_diffrn_ambient_temperature      302
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_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  0.1157
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3392
_diffrn_reflns_theta_full        29.06
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         2.95
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    8.749
_exptl_absorpt_correction_T_max  15.5328
_exptl_absorpt_correction_T_min  0.5263
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'Jana2006  (Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_density_diffrn    2.9503
_exptl_crystal_description
;
;
_exptl_crystal_F_000             406
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.019
_refine_diff_density_max         1.46
_refine_diff_density_min         -1.37
_refine_ls_abs_structure_details
'  165 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.10(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.43
_refine_ls_goodness_of_fit_ref   1.41
_refine_ls_number_constraints    0
_refine_ls_number_parameters     38
_refine_ls_number_reflns         444
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.0270
_refine_ls_shift/su_mean         0.0025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(σ²(I)+0.0004I²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                420
_reflns_number_total             444
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            jgeosci.203_plasil_supplement.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P -6;-2'
_cod_original_formula_sum        'C3 Na8 O22 S2 U1'
_cod_database_code               1566261
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 x,y,-z
5 -y,x-y,-z
6 -x+y,-x,-z
7 y,x,-z
8 x-y,-y,-z
9 -x,-x+y,-z
10 y,x,z
11 x-y,-y,z
12 -x,-x+y,z
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
U1 U 0 0 0.5 Uani 0.0112(3) 1 1 d . . .
Na1 Na 0.666667 0.333333 0.5 Uani 0.068(4) 2 1 d . . .
S1 S 0.6736(9) 0.4041(9) 0 Uiso 0.019(2) 6 0.3333 d . . .
O1 O 0.666667 0.333333 0.176(2) Uiso 0.066(3) 4 1 d . . .
O2 O -0.1394(15) 0.1730(16) 0.5 Uiso 0.018(2) 6 1 d . . .
O3 O 0 0 0.2404(19) Uiso 0.023(3) 2 1 d . . .
Na2 Na -0.3631(8) 0 0.7532(13) Uani 0.097(7) 6 1 d . . .
O4 O 0 0.4556(12) 0.5 Uiso 0.029(4) 3 1 d . . .
O5 O 0.599(3) 0.494(3) 0 Uiso 0.057(8) 6 0.5 d . . .
C1 C 0 0.3173(18) 0.5 Uani 0.018(7) 3 1 d . . .
O6 O 0.819(3) 0.700(3) 0 Uiso 0.047(7) 6 0.5 d . . .
O7 O 0.814(3) 0.532(3) 0 Uiso 0.10(4) 6 0.1667 d . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Na 0.0362 0.0249 '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'
S 0.1246 0.1234 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
U -9.6767 9.6646 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -10 0.07896
2 -12 -1 0.01606
-2 12 1 0.00998
1 -11 1 0.00714
12 -3 0 0.01235
-13 5 1 0.00652
12 -4 -1 0.00806
8 4 -1 0.01808
3 -12 1 0.00597
0 4 9 0.03678
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
U1 O2 . . 2.458(17)
U1 O2 . 2_555 2.458(16)
U1 O2 . 3_555 2.458(18)
U1 O2 . 7_556 2.458(17)
U1 O2 . 8_556 2.458(16)
U1 O2 . 9_556 2.458(18)
U1 O3 . . 1.794(13)
U1 O3 . 4_556 1.794(13)
U1 C1 . . 2.877(16)
U1 C1 . 2_555 2.877(12)
U1 C1 . 3_555 2.877(16)
Na1 O1 . . 2.240(17)
Na1 O1 . 4_556 2.240(17)
Na1 O2 . 1_655 2.786(17)
Na1 O2 . 2_665 2.786(18)
Na1 O2 . 3_555 2.786(16)
Na1 O4 . 1_655 2.6481(19)
Na1 O4 . 2_665 2.648(13)
Na1 O4 . 3_555 2.6481(19)
S1 S1 . 2_655 1.061(11)
S1 S1 . 3_665 1.061(16)
S1 O1 . . 1.361(15)
S1 O1 . 4_555 1.361(15)
S1 O5 . . 1.29(3)
S1 O5 . 2_655 2.36(3)
S1 O5 . 3_665 2.02(4)
S1 O5 . 7_555 2.94(3)
S1 O6 . . 2.32(2)
S1 O7 . . 1.22(2)
S1 O7 . 2_655 1.62(3)
S1 O7 . 3_665 2.20(4)
O1 O1 . 4_555 2.43(2)
O1 Na2 . 4_656 2.938(4)
O1 Na2 . 5_666 2.938(4)
O1 Na2 . 6_556 2.938(8)
O1 O5 . . 2.21(3)
O1 O5 . 2_655 2.21(2)
O1 O5 . 3_665 2.21(3)
O1 O7 . . 2.02(2)
O1 O7 . 2_655 2.02(3)
O1 O7 . 3_665 2.02(3)
O2 O2 . 8_556 2.717(18)
O2 O2 . 9_556 2.189(16)
O2 Na2 . . 2.541(10)
O2 Na2 . 4_556 2.541(10)
O2 O4 . . 2.218(16)
O2 C1 . . 1.287(13)
O3 O6 . 1_445 2.898(18)
O3 O6 . 2_655 2.90(2)
O3 O6 . 3_565 2.90(3)
O3 O6 . 7_445 2.898(18)
O3 O6 . 8_565 2.90(2)
O3 O6 . 9_655 2.90(3)
Na2 O4 . 3_455 2.401(11)
Na2 O5 . 2_556 2.52(3)
Na2 O5 . 9_556 2.522(18)
Na2 O6 . 3_566 2.62(2)
Na2 O6 . 7_446 2.62(3)
Na2 O7 . 3_566 2.249(19)
Na2 O7 . 7_446 2.249(17)
O4 C1 . . 1.25(2)
O5 O5 . 7_555 1.65(4)
O5 O6 . . 1.93(3)
O5 O6 . 7_555 2.61(4)
O5 O7 . . 1.80(4)
O5 O7 . 2_655 1.68(4)
O5 O7 . 8_565 2.76(5)
O6 O6 . 7_555 1.88(5)
O6 O6 . 9_765 2.84(3)
O6 O7 . . 1.50(4)
O7 O7 . 2_655 2.80(3)
O7 O7 . 3_665 2.80(4)
O7 O7 . 9_765 2.92(4)
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
_jana_refln_twin_domain
1 -3 0 2404.00 2483.83 61.76 o -3
-1 3 0 2404.00 2483.83 61.76 o 1
0 -3 0 15023.90 14375.00 163.64 o -3
0 3 0 15023.90 14375.00 163.64 o 1
2 -4 0 13756.50 14062.40 222.55 o -3
-2 4 0 13756.50 14062.40 222.55 o 1
-2 -2 0 14133.60 14244.10 312.77 o -3
2 2 0 14133.60 14244.10 312.77 o 1
1 -4 0 2315.40 2373.90 67.89 o -3
-1 4 0 2315.40 2373.90 67.89 o 1
-1 -3 0 2303.76 2196.59 82.66 o -3
1 3 0 2303.76 2196.59 82.66 o 1
0 -4 0 972.51 821.70 53.59 o -3
0 4 0 972.51 821.70 53.59 o 1
2 -5 0 4894.99 4875.14 104.83 o -3
-2 5 0 4894.99 4875.14 104.83 o 1
-2 -3 0 4494.38 4378.34 138.03 o -3
2 3 0 4494.38 4378.34 138.03 o 1
1 -5 0 4186.14 3954.66 103.03 o -3
-1 5 0 4186.14 3954.66 103.03 o 1
-1 -4 0 3738.39 3565.75 107.19 o -3
1 4 0 3738.39 3565.75 107.19 o 1
0 -5 0 1881.93 1694.19 79.41 o -3
0 5 0 1881.93 1694.19 79.41 o 1
3 -6 0 5010.60 4617.93 182.88 o -3
-3 6 0 5010.60 4617.93 182.88 o 1
-3 -3 0 5603.29 5502.41 213.96 o -3
3 3 0 5603.29 5502.41 213.96 o 1
2 -6 0 1409.39 1423.73 65.77 o -3
-2 6 0 1409.39 1423.73 65.77 o 1
-2 -4 0 1643.33 1620.90 82.29 o -3
2 4 0 1643.33 1620.90 82.29 o 1
1 -6 0 2089.82 2053.53 89.94 o -3
-1 6 0 2089.82 2053.53 89.94 o 1
-1 -5 0 2192.93 2346.43 100.25 o -3
1 5 0 2192.93 2346.43 100.25 o 1
0 -6 0 5189.28 4898.05 169.90 o -3
0 6 0 5189.28 4898.05 169.90 o 1
3 -7 0 1199.72 1142.50 68.05 o -3
-3 7 0 1199.72 1142.50 68.05 o 1
-3 -4 0 1123.06 1180.68 75.48 o -3
3 4 0 1123.06 1180.68 75.48 o 1
2 -7 0 1657.68 1657.03 101.90 o -3
-2 7 0 1657.68 1657.03 101.90 o 1
-2 -5 0 1608.30 1397.33 83.89 o -3
2 5 0 1608.30 1397.33 83.89 o 1
1 -7 0 1941.30 2116.03 127.74 o -3
-1 7 0 1941.30 2116.03 127.74 o 1
-1 -6 0 1772.00 2091.99 120.65 o -3
1 6 0 1772.00 2091.99 120.65 o 1
0 -7 0 2184.69 2126.79 132.17 o -3
0 7 0 2184.69 2126.79 132.17 o 1
4 -8 0 2561.50 2733.22 158.53 o -3
-4 8 0 2561.50 2733.22 158.53 o 1
-4 -4 0 2712.32 2769.06 184.79 o -3
4 4 0 2712.32 2769.06 184.79 o 1
3 -8 0 1876.87 1699.68 83.55 o -3
-3 8 0 1876.87 1699.68 83.55 o 1
-3 -5 0 1768.96 1833.34 100.88 o -3
3 5 0 1768.96 1833.34 100.88 o 1
2 -8 0 1703.22 1806.19 94.86 o -3
-2 8 0 1703.22 1806.19 94.86 o 1
-2 -6 0 1567.77 1603.10 106.74 o -3
2 6 0 1567.77 1603.10 106.74 o 1
1 -8 0 1146.26 1343.22 98.18 o -3
-1 8 0 1146.26 1343.22 98.18 o 1
-1 -7 0 1356.44 1613.68 123.58 o -3
1 7 0 1356.44 1613.68 123.58 o 1
0 -8 0 984.97 896.10 77.52 o -3
0 8 0 984.97 896.10 77.52 o 1
4 -9 0 1827.61 2006.35 104.18 o -3
-4 9 0 1827.61 2006.35 104.18 o 1
-4 -5 0 1838.13 1973.29 154.81 o -3
4 5 0 1838.13 1973.29 154.81 o 1
3 -9 0 1256.83 1127.69 86.77 o -3
-3 9 0 1256.83 1127.69 86.77 o 1
-3 -6 0 1343.52 1235.29 108.84 o -3
3 6 0 1343.52 1235.29 108.84 o 1
2 -9 0 952.36 984.16 97.16 o -3
-2 9 0 952.36 984.16 97.16 o 1
-2 -7 0 1008.61 972.35 119.65 o -3
2 7 0 1008.61 972.35 119.65 o 1
1 -9 0 888.81 843.01 87.47 o -3
-1 9 0 888.81 843.01 87.47 o 1
-1 -8 0 1020.31 1079.51 105.80 o -3
1 8 0 1020.31 1079.51 105.80 o 1
0 -9 0 1057.65 1076.05 114.00 o -3
0 9 0 1057.65 1076.05 114.00 o 1
5 -10 0 585.09 640.94 85.04 o -3
-5 10 0 585.09 640.94 85.04 o 1
-5 -5 0 739.78 724.51 233.62 o -3
5 5 0 739.78 724.51 233.62 o 1
4 -10 0 927.26 918.36 96.74 o -3
-4 10 0 927.26 918.36 96.74 o 1
-4 -6 0 768.05 1085.87 137.27 o -3
4 6 0 768.05 1085.87 137.27 o 1
3 -10 0 937.93 993.97 105.04 o -3
-3 10 0 937.93 993.97 105.04 o 1
-3 -7 0 841.25 661.54 100.70 o -3
3 7 0 841.25 661.54 100.70 o 1
2 -10 0 918.46 796.43 96.32 o -3
-2 10 0 918.46 796.43 96.32 o 1
-2 -8 0 922.50 681.57 86.24 o -3
2 8 0 922.50 681.57 86.24 o 1
1 -10 0 769.50 707.93 93.44 o -3
-1 10 0 769.50 707.93 93.44 o 1
-1 -9 0 740.28 873.72 129.50 o -3
1 9 0 740.28 873.72 129.50 o 1
0 -10 0 766.16 612.53 121.14 o -3
0 10 0 766.16 612.53 121.14 o 1
5 -11 0 810.66 890.06 144.94 o -3
-5 11 0 810.66 890.06 144.94 o 1
-5 -6 0 824.45 896.08 128.08 o -3
5 6 0 824.45 896.08 128.08 o 1
4 -11 0 795.73 1136.19 132.61 o -3
-4 11 0 795.73 1136.19 132.61 o 1
-4 -7 0 853.94 1087.26 146.10 o -3
4 7 0 853.94 1087.26 146.10 o 1
3 -11 0 871.49 1080.77 138.45 o -3
-3 11 0 871.49 1080.77 138.45 o 1
-3 -8 0 808.93 649.73 135.20 o -3
3 8 0 808.93 649.73 135.20 o 1
2 -11 0 964.25 1160.88 132.66 o -3
-2 11 0 964.25 1160.88 132.66 o 1
-2 -9 0 926.11 1331.20 309.60 o -3
2 9 0 926.11 1331.20 309.60 o 1
1 -11 0 596.87 498.40 115.31 o -3
-1 11 0 596.87 498.40 115.31 o 1
-1 -10 0 585.31 535.87 184.24 < -3
1 10 0 585.31 535.87 184.24 < 1
5 -12 0 550.72 540.08 187.54 < -3
-5 12 0 550.72 540.08 187.54 < 1
4 -12 0 513.76 435.28 171.23 < -3
-4 12 0 513.76 435.28 171.23 < 1
1 -3 1 3590.01 3551.88 53.18 o -3
-1 3 1 3590.01 3551.88 53.18 o 1
0 -3 1 3383.73 3166.69 63.83 o -3
0 3 1 3383.73 3166.69 63.83 o 1
2 -4 1 5604.59 5556.16 96.17 o -3
-2 4 1 5604.59 5556.16 96.17 o 1
1 -4 1 2710.45 2745.24 56.53 o -3
-1 4 1 2710.45 2745.24 56.53 o 1
-1 -3 1 2797.31 2918.53 60.85 o -3
1 3 1 2797.31 2918.53 60.85 o 1
0 -4 1 2873.42 2750.13 63.94 o -3
0 4 1 2873.42 2750.13 63.94 o 1
2 -5 1 2799.80 2912.51 59.72 o -3
-2 5 1 2799.80 2912.51 59.72 o 1
-2 -3 1 2844.81 2877.32 74.44 o -3
2 3 1 2844.81 2877.32 74.44 o 1
1 -5 1 1557.81 1690.49 52.91 o -3
-1 5 1 1557.81 1690.49 52.91 o 1
-1 -4 1 1491.87 1458.76 45.87 o -3
1 4 1 1491.87 1458.76 45.87 o 1
0 -5 1 2244.71 2189.63 62.21 o -3
0 5 1 2244.71 2189.63 62.21 o 1
3 -6 1 1830.27 1986.90 71.63 o -3
-3 6 1 1830.27 1986.90 71.63 o 1
-3 -3 1 1934.81 2028.50 86.43 o -3
3 3 1 1934.81 2028.50 86.43 o 1
2 -6 1 2016.63 1860.28 52.84 o -3
-2 6 1 2016.63 1860.28 52.84 o 1
-2 -4 1 1974.90 1874.40 61.24 o -3
2 4 1 1974.90 1874.40 61.24 o 1
1 -6 1 1297.50 1280.09 48.23 o -3
-1 6 1 1297.50 1280.09 48.23 o 1
-1 -5 1 1468.96 1415.58 54.17 o -3
1 5 1 1468.96 1415.58 54.17 o 1
0 -6 1 3367.32 3470.90 85.67 o -3
0 6 1 3367.32 3470.90 85.67 o 1
3 -7 1 1437.02 1435.45 50.85 o -3
-3 7 1 1437.02 1435.45 50.85 o 1
-3 -4 1 1494.10 1472.55 58.49 o -3
3 4 1 1494.10 1472.55 58.49 o 1
2 -7 1 1884.04 1972.32 66.32 o -3
-2 7 1 1884.04 1972.32 66.32 o 1
-2 -5 1 1702.80 1787.68 61.27 o -3
2 5 1 1702.80 1787.68 61.27 o 1
1 -7 1 1626.14 1731.52 67.00 o -3
-1 7 1 1626.14 1731.52 67.00 o 1
-1 -6 1 1567.00 1658.58 71.19 o -3
1 6 1 1567.00 1658.58 71.19 o 1
0 -7 1 1716.80 1653.34 77.39 o -3
0 7 1 1716.80 1653.34 77.39 o 1
4 -8 1 2363.72 2291.87 91.09 o -3
-4 8 1 2363.72 2291.87 91.09 o 1
-4 -4 1 2206.00 2454.30 132.85 o -3
4 4 1 2206.00 2454.30 132.85 o 1
3 -8 1 1035.74 1124.99 49.54 o -3
-3 8 1 1035.74 1124.99 49.54 o 1
-3 -5 1 1152.01 1260.04 61.19 o -3
3 5 1 1152.01 1260.04 61.19 o 1
2 -8 1 815.89 811.64 52.39 o -3
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1 9 4 578.22 611.53 204.69 < 1
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0 4 5 1386.02 1515.05 72.58 o 1
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1 -5 5 946.09 887.78 52.49 o -3
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1 4 5 922.18 961.59 56.81 o 1
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0 5 5 1092.43 1140.04 64.04 o 1
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2 4 5 1025.25 1104.91 67.79 o 1
1 -6 5 752.18 696.28 57.42 o -3
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1 5 5 818.59 845.34 65.59 o 1
0 -6 5 1747.77 1562.88 98.97 o -3
0 6 5 1747.77 1562.88 98.97 o 1
3 -7 5 840.04 807.16 66.24 o -3
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3 4 5 882.78 827.77 78.21 o 1
2 -7 5 1089.82 977.92 82.50 o -3
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2 5 5 967.07 998.27 83.81 o 1
1 -7 5 965.21 990.91 87.19 o -3
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1 6 5 940.33 914.33 80.98 o 1
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1 -8 5 645.80 692.93 78.55 o -3
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1 7 5 719.68 615.07 75.72 o 1
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1 -9 5 386.86 523.80 212.94 < -3
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1 8 5 424.21 338.53 99.65 o 1
0 -9 5 636.33 323.24 175.10 < -3
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5 -10 5 603.61 387.91 136.80 < -3
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5 5 5 566.20 408.12 158.06 < 1
4 -10 5 459.69 428.18 151.96 < -3
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4 6 5 473.10 449.52 173.98 < 1
0 0 6 3867.04 5762.27 316.57 o -3
0 0 6 3867.04 5762.27 316.57 o 1
1 -2 6 3022.14 3550.36 170.03 o -3
-1 2 6 3022.14 3550.36 170.03 o 1
1 -3 6 603.95 491.10 42.55 o -3
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2 -4 6 3653.04 3890.72 244.72 o -3
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1 -4 6 1001.88 968.94 68.91 o -3
-1 4 6 1001.88 968.94 68.91 o 1
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1 5 6 557.95 518.04 62.42 o 1
0 -6 6 1159.59 1101.58 97.63 o -3
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3 -7 6 834.65 879.56 109.89 o -3
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3 5 6 425.54 470.33 66.19 o 1
2 -8 6 440.93 418.55 144.50 < -3
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2 6 6 425.70 470.41 86.98 o 1
1 -8 6 358.66 269.23 121.75 < -3
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1 7 6 487.35 487.98 134.99 o 1
0 -8 6 298.84 133.21 66.21 < -3
0 8 6 298.84 133.21 66.21 < 1
4 -9 6 783.13 585.61 172.25 o -3
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4 5 6 707.28 690.03 144.76 o 1
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3 6 6 476.76 698.64 195.16 o 1
0 0 7 1979.44 1389.27 240.32 o -3
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0 -1 7 1293.37 1523.74 100.28 o -3
0 1 7 1293.37 1523.74 100.28 o 1
1 -2 7 663.12 588.18 86.92 o -3
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0 -2 7 1079.08 1250.69 84.83 o -3
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2 -4 7 1385.40 1395.79 261.27 o -3
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1 -4 7 908.75 909.07 103.13 o -3
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2 -5 7 916.94 992.72 166.99 o -3
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1 -5 7 738.62 701.42 83.91 o -3
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1 5 7 590.78 558.07 73.99 o 1
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1 -7 7 650.08 438.63 148.66 < -3
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1 6 7 629.26 549.40 142.95 o 1
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0 7 7 635.63 456.56 146.75 o 1
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4 4 7 835.16 832.41 217.10 o 1
0 0 8 4669.43 4756.01 481.36 o -3
0 0 8 4669.43 4756.01 481.36 o 1
0 -1 8 605.75 656.33 71.58 o -3
0 1 8 605.75 656.33 71.58 o 1
1 -2 8 865.00 1000.60 158.56 o -3
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-1 -1 8 795.02 763.68 114.23 o -3
1 1 8 795.02 763.68 114.23 o 1
0 -2 8 651.53 811.67 89.94 o -3
0 2 8 651.53 811.67 89.94 o 1
1 -3 8 638.73 581.34 85.41 o -3
-1 3 8 638.73 581.34 85.41 o 1
0 -3 8 1682.64 1469.39 127.09 o -3
0 3 8 1682.64 1469.39 127.09 o 1
2 -4 8 1177.21 1437.86 210.21 o -3
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1 -4 8 606.04 567.91 90.96 o -3
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0 -4 8 437.80 543.98 81.03 o -3
0 4 8 437.80 543.98 81.03 o 1
2 -5 8 912.88 816.98 227.44 o -3
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1 -5 8 604.03 826.43 177.70 o -3
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1 4 8 548.29 783.37 131.33 o 1
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2 4 8 526.56 684.55 148.79 o 1
-1 -5 8 620.07 748.23 225.71 o -3
1 5 8 620.07 748.23 225.71 o 1
0 0 9 822.61 710.40 203.01 o -3
0 0 9 822.61 710.40 203.01 o 1
0 -1 9 625.04 545.21 99.05 o -3
0 1 9 625.04 545.21 99.05 o 1
1 -2 9 389.14 505.47 117.58 o -3
-1 2 9 389.14 505.47 117.58 o 1
-1 -1 9 464.69 856.96 231.71 o -3
1 1 9 464.69 856.96 231.71 o 1
0 -2 9 479.92 289.81 82.55 o -3
0 2 9 479.92 289.81 82.55 o 1
1 -3 9 481.13 407.34 114.39 o -3
-1 3 9 481.13 407.34 114.39 o 1
-1 -2 9 482.37 220.19 138.35 < -3
1 2 9 482.37 220.19 138.35 < 1
0 -3 9 528.65 446.19 149.29 < -3
0 3 9 528.65 446.19 149.29 < 1
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
O5 . O7 . 1.8 0.003
O6 . O7 . 1.5 0.01
loop_
_jana_cell_twin_matrix_id
_jana_cell_twin_volume_fraction
_jana_cell_twin_matrix_1_1
_jana_cell_twin_matrix_1_2
_jana_cell_twin_matrix_1_3
_jana_cell_twin_matrix_2_1
_jana_cell_twin_matrix_2_2
_jana_cell_twin_matrix_2_3
_jana_cell_twin_matrix_3_1
_jana_cell_twin_matrix_3_2
_jana_cell_twin_matrix_3_3
1 0.68(6) 1 0 0 0 1 0 0 0 1
2 0.22(5) 1.0385 -0.956 -0.0124 0.0836 -1.0385 0.0224 -0.0385 -0.0124 -0.9989
3 0.10(3) -1 0 0 0 -1 0 0 0 1
