#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:50:32 +0300 (Thu, 05 May 2022) $
#$Revision: 275047 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/12/7061268.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_7061268
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 H2 O5 S'
_chemical_formula_sum            'Cu H2 O5 S'
_chemical_formula_weight         177.625
_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             2022-01-28
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-01-28 deposited with the CCDC.	2022-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                108.592(12)
_cell_angle_beta                 108.382(12)
_cell_angle_gamma                91.359(10)
_cell_formula_units_Z            2
_cell_length_a                   5.0281(5)
_cell_length_b                   5.1502(5)
_cell_length_c                   7.5607(9)
_cell_measurement_reflns_used    2958
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      79.9930
_cell_measurement_theta_min      9.1490
_cell_volume                     174.41(4)
_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      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9857
_diffrn_measured_fraction_theta_max 0.9690
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00 -20.00   0.50    0.50    --  -38.50 -70.00 -29.11  164
  2  ω    -50.00  25.00   0.50    0.50    --  -38.50  57.00-120.00  150
  3  ω    -50.00  25.00   0.50    0.50    --  -38.50  57.00 120.00  150
  4  ω     27.00  99.00   0.50    0.50    --   47.56-125.00  30.00  144
  5  ω     36.00 111.00   0.50    0.50    --   47.56  57.00   0.00  150
  6  ω     47.00 117.00   0.50    0.50    --  111.00 -50.00  30.00  140
  7  ω     41.00 109.00   0.50    0.50    --  111.00-111.00 120.00  136
  8  ω    107.00 178.00   0.50    0.50    --  111.00  25.00  30.00  142
  9  ω     41.00 109.00   0.50    0.50    --  111.00-111.00-120.00  136
 10  ω    103.00 176.00   0.50    0.50    --  111.00  77.00 -30.00  146
 11  ω    105.00 175.00   0.50    0.50    --  111.00  50.00-120.00  140
 12  ω     41.00 107.00   0.50    0.50    --  111.00 -91.00 -90.00  132
 13  ω    103.00 176.00   0.50    0.50    --  111.00  77.00 -60.00  146
 14  ω     41.00 109.00   0.50    0.50    --  111.00-111.00 -90.00  136
 15  ω     41.00 107.00   0.50    0.50    --  111.00 -91.00 -30.00  132
 16  ω     41.00 107.00   0.50    0.50    --  111.00 -91.00 150.00  132
 17  ω    105.00 175.00   0.50    0.50    --  111.00  50.00   0.00  140
 18  ω    107.00 177.00   0.50    0.50    --  111.00  38.00  30.00  140
 19  ω    107.00 177.00   0.50    0.50    --  111.00  38.00  60.00  140
 20  ω     41.00 107.00   0.50    0.50    --  111.00 -91.00 -60.00  132
 21  ω     41.00 107.00   0.50    0.50    --  111.00 -91.00  30.00  132
 22  ω    107.00 177.00   0.50    0.50    --  111.00  38.00 -90.00  140
 23  ω     61.00 146.00   0.50    0.50    --  111.00 178.00 -90.00  170
 24  ω    107.00 178.00   0.50    0.50    --  111.00  25.00  90.00  142
 25  ω     46.00 134.00   0.50    0.50    --  111.00 -77.00-180.00  176
 26  ω     47.00 117.00   0.50    0.50    --  111.00 -50.00 -60.00  140
 27  ω     46.00 134.00   0.50    0.50    --  111.00 -77.00 -60.00  176
 28  ω     41.00 107.00   0.50    0.50    --  111.00 -91.00  90.00  132
 29  ω     45.00 115.00   0.50    0.50    --  111.00 -38.00-124.90  140
 30  ω   -102.00 -27.00   0.50    0.50    --  -38.50 -57.00-120.00  150
 31  ω   -102.00 -20.00   0.50    0.50    --  -38.50 -71.00-122.76  164
 32  ω     36.00 111.00   0.50    0.50    --   47.56  57.00 120.00  150
 33  ω     36.00 111.00   0.50    0.50    --   47.56  57.00  60.00  150
 34  ω     36.00 111.00   0.50    0.50    --   47.56  57.00-150.00  150
 35  ω     36.00 111.00   0.50    0.50    --   47.56  57.00 150.00  150
 36  ω     42.00 117.00   0.50    0.50    --   47.56  19.00-120.00  150
 37  ω    105.00 175.00   0.50    0.50    --  111.00  50.00 120.00  140
 38  ω     41.00 115.00   0.50    0.50    --  111.00 -25.00 -60.00  148
 39  ω    107.00 177.00   0.50    0.50    --  111.00  38.00 150.00  140
 40  ω    105.00 175.00   0.50    0.50    --  111.00  50.00 -60.00  140
 41  ω    107.00 177.00   0.50    0.50    --  111.00  38.00-150.00  140
 42  ω    107.00 178.00   0.50    0.50    --  111.00  25.00 120.00  142
 43  ω     99.00 174.00   0.50    0.50    --  111.00  57.00 -77.00  150
 44  ω     96.00 174.00   0.50    0.50    --  111.00  63.00 -30.00  156
 45  ω     96.00 174.00   0.50    0.50    --  111.00  63.00-150.00  156
 46  ω     96.00 174.00   0.50    0.50    --  111.00  63.00  30.00  156
 47  ω    107.00 178.00   0.50    0.50    --  111.00  25.00-180.00  142
;
_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      0.0717360000
_diffrn_orient_matrix_UB_12      0.1446468000
_diffrn_orient_matrix_UB_13      -0.1321430000
_diffrn_orient_matrix_UB_21      0.1502716000
_diffrn_orient_matrix_UB_22      -0.2442468000
_diffrn_orient_matrix_UB_23      -0.0812762000
_diffrn_orient_matrix_UB_31      -0.2802666000
_diffrn_orient_matrix_UB_32      -0.1446397000
_diffrn_orient_matrix_UB_33      -0.1679531000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.9857
_diffrn_reflns_Laue_measured_fraction_max 0.9690
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3078
_diffrn_reflns_point_group_measured_fraction_full 0.9857
_diffrn_reflns_point_group_measured_fraction_max 0.9690
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         80.33
_diffrn_reflns_theta_min         6.57
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.717
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.302
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.116a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    3.382
_exptl_crystal_description       prism
_exptl_crystal_F_000             171.290
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.027
_refine_diff_density_max         2.4945
_refine_diff_density_min         -1.4795
_refine_diff_density_rms         0.4254
_refine_ls_d_res_high            0.7820
_refine_ls_d_res_low             6.7372
_refine_ls_goodness_of_fit_ref   1.0366
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    2
_refine_ls_number_parameters     73
_refine_ls_number_reflns         751
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.0130
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0753
_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)+(0.1207P)²+6.9086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2174
_refine_ls_wR_factor_ref         0.2178
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              6
_reflns_limit_h_min              -6
_reflns_limit_k_max              6
_reflns_limit_k_min              -6
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                736
_reflns_number_total             751
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2nj00169a2.cif
_cod_data_source_block           RB21080ai2f
_cod_depositor_comments
'Adding full bibliography for 7061267--7061270.cif.'
_cod_database_code               7061268
_chemical_oxdiff_formula         'Cu H2 O5 S'
_chemical_oxdiff_usercomment     'Prism from H2SO4'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H,H) groups
2. Restrained distances
 O1-H1a = O1-H1b
 0.989 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O3) \\sim
Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of
0.001
4. Rigid body (RIGU) restrains
 S1, Cu2, Cu1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.403
_oxdiff_exptl_absorpt_empirical_full_min 0.760
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 0.0116(6) Uani 1.000000 2 S TU P
Cu2 Cu 0.0 0.0 0.0 0.0110(6) Uani 1.000000 2 S TU P
S1 S 0.3916(4) 1.0745(4) 0.7526(3) 0.0106(6) Uani 1.000000 1 . U .
O1 O 0.1374(14) 0.4397(14) 0.2702(9) 0.0129(13) Uani 1.000000 1 D U .
H1a H 0.21(3) 0.58(2) 0.23(2) 0.0155(16) Uiso 1.000000 1 DR . .
H1b H -0.045(18) 0.43(3) 0.29(2) 0.0155(16) Uiso 1.000000 1 DR . .
O2 O 0.3361(14) 0.7703(13) 0.6711(10) 0.0140(13) Uani 1.000000 1 . U .
O3 O 0.7043(13) 1.1635(13) 0.8517(10) 0.0130(13) Uani 1.000000 1 . U .
O4 O 0.2528(14) 1.1710(14) 0.9026(10) 0.0142(13) Uani 1.000000 1 . U .
O5 O 0.2937(14) 1.1969(14) 0.5993(10) 0.0140(13) Uani 1.000000 1 . 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 -1.96878 0.60861 '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 0.05239 0.03377 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 '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 0.0341
0 -1 1 0.0261
-3 0 4 0.0447
1 0 -1 0.0684
-1 0 0 0.0489
1 0 0 0.0653
0 0 -1 0.0154
0 0 1 0.0120
0 1 0 0.0262
0 -1 0 0.0264
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 89.0(3) . . ?
O2 Cu1 O1 91.0(3) . 2_666 ?
O2 Cu1 O1 91.0(3) 2_666 . ?
O2 Cu1 O1 89.0(3) 2_666 2_666 ?
O2 Cu1 O2 180.0 2_666 . ?
O5 Cu1 O1 89.1(2) 1_545 . ?
O5 Cu1 O1 89.1(2) 2_676 2_666 ?
O5 Cu1 O1 90.9(2) 2_676 . ?
O5 Cu1 O1 90.9(2) 1_545 2_666 ?
O5 Cu1 O2 82.5(3) 1_545 . ?
O5 Cu1 O2 82.5(3) 2_676 2_666 ?
O5 Cu1 O2 97.5(3) 2_676 . ?
O5 Cu1 O2 97.5(3) 1_545 2_666 ?
O5 Cu1 O5 180.0 2_676 1_545 ?
O1 Cu2 O1 180.0 2 . ?
O3 Cu2 O1 91.4(2) 2_666 . ?
O3 Cu2 O1 88.6(2) 2_666 2 ?
O3 Cu2 O1 88.6(2) 1_444 . ?
O3 Cu2 O1 91.4(2) 1_444 2 ?
O3 Cu2 O3 180.0 2_666 1_444 ?
O4 Cu2 O1 83.0(2) 1_544 . ?
O4 Cu2 O1 97.0(2) 1_544 2 ?
O4 Cu2 O1 97.0(2) 2_566 . ?
O4 Cu2 O1 83.0(2) 2_566 2 ?
O4 Cu2 O3 85.5(3) 1_544 1_444 ?
O4 Cu2 O3 85.5(3) 2_566 2_666 ?
O4 Cu2 O3 94.5(3) 1_544 2_666 ?
O4 Cu2 O3 94.5(3) 2_566 1_444 ?
O4 Cu2 O4 180.0 2_566 1_544 ?
O3 S1 O2 109.1(4) . . ?
O4 S1 O2 108.2(4) . . ?
O4 S1 O3 108.8(4) . . ?
O5 S1 O2 112.1(4) . . ?
O5 S1 O3 107.8(4) . . ?
O5 S1 O4 110.9(4) . . ?
Cu2 O1 Cu1 119.4(3) . . ?
H1a O1 Cu1 92(9) . . ?
H1a O1 Cu2 110(9) . . ?
H1b O1 Cu1 119(10) . . ?
H1b O1 Cu2 93(10) . . ?
H1b O1 H1a 125(13) . . ?
S1 O2 Cu1 130.9(4) . . ?
S1 O3 Cu2 131.6(4) . 2_666 ?
S1 O4 Cu2 136.3(4) . 1_566 ?
S1 O5 Cu1 134.7(4) . 1_565 ?
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 2.018(6) 2_666 ?
Cu1 O1 2.018(6) . ?
Cu1 O2 1.967(6) . ?
Cu1 O2 1.967(6) 2_666 ?
Cu1 O5 2.289(6) 2_676 ?
Cu1 O5 2.289(6) 1_545 ?
Cu2 O1 2.422(7) 2 ?
Cu2 O1 2.422(7) . ?
Cu2 O3 1.946(6) 2_666 ?
Cu2 O3 1.946(6) 1_444 ?
Cu2 O4 1.971(6) 2_566 ?
Cu2 O4 1.971(6) 1_544 ?
S1 O2 1.472(7) . ?
S1 O3 1.499(7) . ?
S1 O4 1.476(7) . ?
S1 O5 1.450(7) . ?
O1 H1a 0.992(19) . ?
O1 H1b 0.992(19) . ?
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 O3 0.992(19) 1.70(3) 2.692(9) 173(14) 2_676
O1 H1b O2 0.992(19) 1.91(9) 2.808(9) 150(14) 2_566
O1 H1b O5 0.992(19) 2.38(13) 3.088(9) 128(12) 2_576
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 O2 S1 O3 -50.9(6) . . . . ?
Cu1 O2 S1 O3 -50.9(6) 2_666 . . . ?
Cu1 O2 S1 O4 -169.0(5) . . . . ?
Cu1 O2 S1 O4 -169.0(5) 2_666 . . . ?
Cu1 O2 S1 O5 68.4(6) . . . . ?
Cu1 O2 S1 O5 68.4(6) 2_666 . . . ?
Cu1 O5 S1 O2 -124.8(5) 1_565 . . . ?
Cu1 O5 S1 O2 -124.8(5) 2_676 . . . ?
Cu1 O5 S1 O3 -4.8(6) 1_565 . . . ?
Cu1 O5 S1 O3 -4.8(6) 2_676 . . . ?
Cu1 O5 S1 O4 114.2(6) 1_565 . . . ?
Cu1 O5 S1 O4 114.2(6) 2_676 . . . ?
Cu2 O3 S1 O2 -34.5(6) 1_666 . . . ?
Cu2 O3 S1 O2 -34.5(6) 2_666 . . . ?
Cu2 O3 S1 O4 83.2(6) 1_666 . . . ?
Cu2 O3 S1 O4 83.2(6) 2_666 . . . ?
Cu2 O3 S1 O5 -156.4(5) 1_666 . . . ?
Cu2 O3 S1 O5 -156.4(5) 2_666 . . . ?
Cu2 O4 S1 O2 -5.6(7) 1_566 . . . ?
Cu2 O4 S1 O2 -5.6(7) 2_566 . . . ?
Cu2 O4 S1 O3 -123.9(6) 2_566 . . . ?
Cu2 O4 S1 O3 -123.9(6) 1_566 . . . ?
Cu2 O4 S1 O5 117.8(6) 2_566 . . . ?
Cu2 O4 S1 O5 117.8(6) 1_566 . . . ?
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 -0.0029
O1 H1b 1 0.9890 0.0200 -0.0026
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
O1 0.0500
O2 0.0500
O3 0.0010
O4 0.0010
O5 0.0010
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
0.0002 0.9989 -0.9993 0.2765 -0.1627 0.0233
-0.0002 -0.9989 0.9993 -0.2765 0.1627 -0.0233
-2.8135 -0.0051 3.5821 -0.6759 -0.7127 0.1876
1.0013 0.0010 -1.0016 0.2043 0.2316 -0.1126
-0.6680 -0.3336 0.3344 -0.1404 -0.0461 0.1793
0.6680 0.3336 -0.3344 0.1404 0.0461 -0.1793
-0.0006 0.0001 -0.9996 0.1321 0.0811 0.1680
0.0006 -0.0001 0.9996 -0.1321 -0.0811 -0.1680
0.0008 0.9988 0.0003 0.1445 -0.2438 -0.1447
-0.0008 -0.9988 -0.0003 -0.1445 0.2438 0.1447
