#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:50:32 +0300 (Thu, 05 May 2022) $
#$Revision: 275047 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/12/7061270.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_7061270
loop_
_publ_author_name
'Ibrahim, Mukaila A.'
'Boeré, René T.'
_publ_section_title
;
 The copper sulfate hydration cycle. Crystal structures of CuSO4
 (Chalcocyanite), CuSO4·H2O (Poitevinite), CuSO4·3H2O
 (Bonattite) and CuSO4·5H2O (Chalcanthite) at low temperature using
 non-spherical atomic scattering factors
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5479
_journal_page_last               5488
_journal_paper_doi               10.1039/D2NJ00169A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'Cu H8 O8 S, H2 O'
_chemical_formula_sum            'Cu H10 O9 S'
_chemical_formula_weight         249.686
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     dual
_audit_creation_date             2022-01-08
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-01-10 deposited with the CCDC.	2022-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                77.224(3)
_cell_angle_beta                 82.387(2)
_cell_angle_gamma                72.434(3)
_cell_formula_units_Z            2
_cell_length_a                   5.9676(2)
_cell_length_b                   6.0957(2)
_cell_length_c                   10.6366(3)
_cell_measurement_reflns_used    10138
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      38.2480
_cell_measurement_theta_min      3.5350
_cell_volume                     358.85(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9344
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     37.00  91.00   0.50    0.66    --   22.41-178.00   0.00  108
  2  ω     39.00  91.00   0.50    0.66    --   22.41 178.00  60.00  104
  3  ω    -29.00  41.00   0.50    0.66    --  -25.54  38.00  90.00  140
  4  ω    -77.00 -27.00   0.50    0.66    --  -25.54 125.00 -92.32  100
  5  ω    -36.00  -6.00   0.50    0.66    --  -25.54 -73.00  21.11   60
  6  ω    -95.00  44.00   0.50    0.66    --  -25.54   0.00 -90.00  278
  7  ω    -89.00 -37.00   0.50    0.66    --  -25.54 145.00  66.26  104
  8  ω    -37.00  38.00   0.50    0.66    --  -25.54  57.00  30.00  150
  9  ω    -23.00   7.00   0.50    0.66    --  -25.54 -92.00 -52.16   60
 10  ω    -14.00  13.00   0.50    0.66    --  -25.54-104.00-178.69   54
 11  ω    -81.00 -30.00   0.50    0.66    --  -25.54 132.00 107.74  102
 12  ω    -24.00   6.00   0.50    0.66    --  -25.54 -91.00-168.86   60
 13  ω    -95.00  44.00   0.50    0.66    --  -25.54   0.00 -90.00  278
 14  ω    -89.00 -14.00   0.50    0.66    --  -25.54 -57.00 120.00  150
 15  ω    -92.00 -22.00   0.50    0.66    --  -25.54 -38.00 -90.00  140
 16  ω    -14.00  13.00   0.50    0.66    --  -25.54-104.00 -16.30   54
 17  ω    -89.00 -14.00   0.50    0.66    --  -25.54 -57.00  60.00  150
 18  ω    -89.00 -14.00   0.50    0.66    --  -25.54 -57.00-180.00  150
 19  ω    -49.00  21.00   0.50    0.66    --  -25.54  77.00-150.00  140
 20  ω    -90.00 -37.00   0.50    0.66    --  -25.54 146.00 -14.46  106
 21  ω    -92.00 -37.00   0.50    0.66    --  -25.54 -38.00-120.00  110
 22  ω    -36.00  -6.00   0.50    0.66    --  -25.54 -72.00-131.33   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0261332000
_diffrn_orient_matrix_UB_12      -0.1084481000
_diffrn_orient_matrix_UB_13      -0.0207348000
_diffrn_orient_matrix_UB_21      0.0956846000
_diffrn_orient_matrix_UB_22      -0.0469526000
_diffrn_orient_matrix_UB_23      0.0402417000
_diffrn_orient_matrix_UB_31      -0.0760451000
_diffrn_orient_matrix_UB_32      -0.0387255000
_diffrn_orient_matrix_UB_33      0.0514748000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.9992
_diffrn_reflns_Laue_measured_fraction_max 0.9344
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18712
_diffrn_reflns_point_group_measured_fraction_full 0.9992
_diffrn_reflns_point_group_measured_fraction_max 0.9344
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         38.30
_diffrn_reflns_theta_min         3.57
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.350
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.116a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.311
_exptl_crystal_description       irregular
_exptl_crystal_F_000             255.197
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.135
_refine_diff_density_max         0.5598
_refine_diff_density_min         -0.6281
_refine_diff_density_rms         0.1423
_refine_ls_d_res_high            0.5734
_refine_ls_d_res_low             5.7037
_refine_ls_goodness_of_fit_ref   1.0757
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3729
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.0652
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          -0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0178P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0513
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -9
_reflns_limit_k_max              10
_reflns_limit_k_min              -10
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                3369
_reflns_number_total             3729
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2nj00169a2.cif
_cod_data_source_block           RB21086i
_cod_depositor_comments
'Adding full bibliography for 7061267--7061270.cif.'
_cod_database_code               7061270
_chemical_oxdiff_formula         'Cu C O9 H10'
_chemical_oxdiff_usercomment     Mo
_olex2_refinement_description
;
1. Restrained distances
 O5-H5a = O5-H5b = O2-H2a = O2-H2b = O1-H1b = O1-H1a = O4-H4a = O4-H4b = O3-
 H3b = O3-H3a
 0.989 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(H1a) \\sim Ueq, Uanis(H1b) \\sim Ueq, Uanis(H3a) \\sim Ueq, Uanis(H3b)
\\sim Ueq, Uanis(H4a) \\sim Ueq, Uanis(H4b) \\sim Ueq, Uanis(H5a) \\sim Ueq,
Uanis(H5b) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(H2a) \\sim Ueq, Uanis(H2b) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.104
_oxdiff_exptl_absorpt_empirical_full_min 0.938
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.5 0.5 0.5 0.00532(4) Uani 1.000000 2 S TU P
S1 S 0.87394(4) 0.51417(4) 0.21429(2) 0.00458(4) Uani 1.000000 1 . U .
O1 O 0.35103(14) 0.31497(13) 0.42559(7) 0.00892(13) Uani 1.000000 1 D U .
H1a H 0.244(3) 0.395(3) 0.3592(16) 0.025(5) Uani 1.000000 1 D U .
H1b H 0.269(3) 0.221(3) 0.4859(17) 0.021(5) Uani 1.000000 1 D U .
Cu2 Cu 0.5 1.0 0.0 0.00507(4) Uani 1.000000 2 S TU P
O2 O 0.65298(13) 0.20875(13) 0.61817(7) 0.00862(13) Uani 1.000000 1 D U .
H2a H 0.574(3) 0.198(3) 0.7042(15) 0.019(5) Uani 1.000000 1 D U .
H2b H 0.818(2) 0.161(3) 0.6241(17) 0.019(4) Uani 1.000000 1 D U .
O3 O 0.79729(14) 1.03431(14) -0.09523(8) 0.01210(15) Uani 1.000000 1 D U .
H3a H 0.935(3) 0.905(3) -0.1040(18) 0.024(5) Uani 1.000000 1 D U .
H3b H 0.845(3) 1.177(3) -0.1221(18) 0.027(5) Uani 1.000000 1 D U .
O4 O 0.52005(14) 0.74121(14) -0.08269(8) 0.01319(15) Uani 1.000000 1 D U .
H4a H 0.389(3) 0.697(3) -0.0984(19) 0.029(5) Uani 1.000000 1 D U .
H4b H 0.666(3) 0.648(3) -0.117(2) 0.029(5) Uani 1.000000 1 D U .
O6 O 0.82533(13) 0.40490(13) 0.34940(7) 0.00821(13) Uani 1.000000 1 . U .
O7 O 0.86238(13) 0.36289(13) 0.12590(7) 0.00864(13) Uani 1.000000 1 . U .
O8 O 1.11579(12) 0.54340(13) 0.19998(7) 0.00753(12) Uani 1.000000 1 . U .
O9 O 0.70303(13) 0.74810(12) 0.18336(7) 0.00852(13) Uani 1.000000 1 . U .
O5 O 0.13125(14) 0.06638(13) 0.62509(8) 0.00982(13) Uani 1.000000 1 D U .
H5a H 0.169(4) -0.100(3) 0.628(2) 0.042(6) Uani 1.000000 1 D U .
H5b H 0.203(4) 0.089(4) 0.6955(17) 0.031(6) Uani 1.000000 1 D U .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
Cu 0.34125 1.28947 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -1 0.0866
0 1 0 0.0696
0 -1 0 0.0904
-1 0 1 0.1074
1 0 -1 0.0985
0 -1 1 0.1088
0 1 -1 0.0644
1 0 1 0.0694
-1 0 -1 0.0918
1 1 1 0.0760
0 0 1 0.0794
0 0 -1 0.0638
-1 -1 -1 0.0599
1 1 2 0.0601
1 -1 0 0.0918
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
O1 Cu1 O1 180.0 2_666 . ?
O2 Cu1 O1 88.30(3) . . ?
O2 Cu1 O1 91.70(3) 2_666 . ?
O2 Cu1 O1 88.30(3) 2_666 2_666 ?
O2 Cu1 O1 91.70(3) . 2_666 ?
O2 Cu1 O2 180.0 . 2_666 ?
O6 Cu1 O1 87.82(3) 2_666 2_666 ?
O6 Cu1 O1 92.18(3) 2_666 . ?
O6 Cu1 O1 92.18(3) . 2_666 ?
O6 Cu1 O1 87.82(3) . . ?
O6 Cu1 O2 92.28(3) . 2_666 ?
O6 Cu1 O2 87.72(3) 2_666 2_666 ?
O6 Cu1 O2 92.28(3) 2_666 . ?
O6 Cu1 O2 87.72(3) . . ?
O6 Cu1 O6 180.0 . 2_666 ?
O7 S1 O6 110.26(4) . . ?
O8 S1 O6 108.62(4) . . ?
O8 S1 O7 108.84(4) . . ?
O9 S1 O6 109.46(4) . . ?
O9 S1 O7 110.96(4) . . ?
O9 S1 O8 108.65(4) . . ?
H1a O1 Cu1 118.7(12) . . ?
H1b O1 Cu1 115.6(12) . . ?
H1b O1 H1a 104.5(16) . . ?
O3 Cu2 O3 180.0 2_675 . ?
O4 Cu2 O3 90.39(3) . 2_675 ?
O4 Cu2 O3 90.39(3) 2_675 . ?
O4 Cu2 O3 89.61(3) . . ?
O4 Cu2 O3 89.61(3) 2_675 2_675 ?
O4 Cu2 O4 180.0 . 2_675 ?
O9 Cu2 O3 91.97(3) 2_675 2_675 ?
O9 Cu2 O3 91.97(3) . . ?
O9 Cu2 O3 88.03(3) . 2_675 ?
O9 Cu2 O3 88.03(3) 2_675 . ?
O9 Cu2 O4 86.65(3) 2_675 . ?
O9 Cu2 O4 93.35(3) . . ?
O9 Cu2 O4 93.35(3) 2_675 2_675 ?
O9 Cu2 O4 86.65(3) . 2_675 ?
O9 Cu2 O9 180.0 2_675 . ?
H2a O2 Cu1 112.1(11) . 2_666 ?
H2b O2 Cu1 120.6(11) . 2_666 ?
H2b O2 H2a 109.8(16) . . ?
H3a O3 Cu2 123.8(11) . 2_675 ?
H3b O3 Cu2 127.0(12) . 2_675 ?
H3b O3 H3a 107.6(15) . . ?
H4a O4 Cu2 124.7(13) . 2_675 ?
H4b O4 Cu2 123.2(13) . 2_675 ?
H4b O4 H4a 112.0(18) . . ?
S1 O6 Cu1 132.10(4) . 2_666 ?
Cu2 O9 S1 138.36(4) 2_675 . ?
H5b O5 H5a 107.5(18) . . ?
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
Cu1 O1 1.9686(8) . ?
Cu1 O1 1.9686(8) 2_666 ?
Cu1 O2 1.9759(7) . ?
Cu1 O2 1.9759(7) 2_666 ?
Cu1 O6 2.3619(7) 2_666 ?
Cu1 O6 2.3619(7) . ?
S1 O6 1.4751(7) . ?
S1 O7 1.4758(8) . ?
S1 O8 1.4910(7) . ?
S1 O9 1.4783(7) . ?
O1 H1a 0.962(14) . ?
O1 H1b 0.950(13) . ?
Cu2 O3 1.9676(7) 2_675 ?
Cu2 O3 1.9676(7) . ?
Cu2 O4 1.9360(8) . ?
Cu2 O4 1.9360(8) 2_675 ?
Cu2 O9 2.4100(7) 2_675 ?
Cu2 O9 2.4100(7) . ?
O2 H2a 0.971(14) . ?
O2 H2b 0.947(13) . ?
O3 H3a 0.964(14) . ?
O3 H3b 0.969(14) . ?
O4 H4a 0.947(14) . ?
O4 H4b 0.961(14) . ?
O5 H5a 0.964(15) . ?
O5 H5b 0.963(15) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1a O6 0.962(14) 2.494(17) 3.1997(11) 130.1(14) 1_455
O1 H1a O8 0.962(14) 1.875(15) 2.8113(11) 163.5(17) 1_455
O1 H1b O5 0.950(13) 1.812(14) 2.7494(11) 168.4(18) .
O2 H2a O3 0.971(14) 2.517(18) 3.1423(11) 122.1(14) 1_546
O2 H2a O9 0.971(14) 1.895(16) 2.7855(10) 151.3(17) 2_666
O2 H2b O5 0.947(13) 1.781(13) 2.7271(11) 176.2(17) 1_655
O3 H3a O7 0.964(14) 1.754(14) 2.7017(11) 166.7(17) 2_765
O3 H3b O8 0.969(14) 1.791(14) 2.7424(11) 166.5(18) 2_775
O4 H4a O7 0.947(14) 1.720(15) 2.6653(11) 175.7(19) 2_665
O4 H4b O8 0.961(14) 1.752(15) 2.6930(10) 166(2) 2_765
O5 H5a O6 0.964(15) 1.810(15) 2.7601(11) 167.6(19) 2_656
O5 H5b O9 0.963(15) 2.015(16) 2.9388(11) 160.0(19) 2_666
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O6 S1 O7 -108.98(6) 2_666 . . . ?
Cu1 O6 S1 O7 -108.98(6) . . . . ?
Cu1 O6 S1 O8 131.84(6) 2_666 . . . ?
Cu1 O6 S1 O8 131.84(6) . . . . ?
Cu1 O6 S1 O9 13.35(7) 2_666 . . . ?
Cu1 O6 S1 O9 13.35(7) . . . . ?
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
O1 H1a 1 0.9890 0.0200 0.0266
O1 H1b 1 0.9890 0.0200 0.0388
O2 H2a 1 0.9890 0.0200 0.0184
O2 H2b 1 0.9890 0.0200 0.0417
O3 H3a 1 0.9890 0.0200 0.0248
O3 H3b 1 0.9890 0.0200 0.0201
O4 H4a 1 0.9890 0.0200 0.0419
O4 H4b 1 0.9890 0.0200 0.0280
O5 H5a 1 0.9890 0.0200 0.0246
O5 H5b 1 0.9890 0.0200 0.0256
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
H1a 0.0100
H1b 0.0100
H2a 0.0050
H2b 0.0050
H3a 0.0100
H3b 0.0100
H4a 0.0100
H4b 0.0100
H5a 0.0100
H5b 0.0100
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0010 -0.9995 -1.0005 0.1291 0.0066 -0.0127
0.0010 1.0000 0.0014 -0.1084 -0.0468 -0.0387
-0.0010 -1.0000 -0.0014 0.1084 0.0468 0.0387
-0.9992 0.0002 0.9995 -0.0469 -0.0554 0.1274
0.9992 -0.0002 -0.9995 0.0469 0.0554 -0.1274
-0.0010 -1.0004 0.9977 0.0878 0.0870 0.0902
0.0010 1.0004 -0.9977 -0.0878 -0.0870 -0.0902
0.9992 -0.0010 0.9987 0.0055 0.1358 -0.0245
-0.9992 0.0010 -0.9987 -0.0055 -0.1358 0.0245
1.0002 0.9989 1.0001 -0.1029 0.0890 -0.0633
-0.0000 -0.0004 0.9991 -0.0207 0.0402 0.0514
0.0000 0.0004 -0.9991 0.0207 -0.0402 -0.0514
-1.0002 -0.9989 -1.0001 0.1029 -0.0890 0.0633
1.0002 0.9985 1.9992 -0.1236 0.1293 -0.0118
0.9982 -1.0006 -0.0018 0.1346 0.1424 -0.0373
