#------------------------------------------------------------------------------
#$Date: 2022-02-01 12:28:04 +0200 (Tue, 01 Feb 2022) $
#$Revision: 272393 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/62/1566237.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_1566237
loop_
_publ_author_name
'Anatoly V. Kasatkin'
'E Makovicky'
'Jakub Plasil'
'Radek Skoda'
'Nikita V. Chukanov'
'Sergey Y. Stepanov'
'Atali A. Agakhanov'
'Fabrizio Nestola'
_publ_section_title
;
 Gladkovskyite, MnTlAs3S6, a new thallium sulfosalt from the Vorontsovskoe
 gold deposit, Northern Urals, Russia
;
_journal_name_full               'Journal of GeoSciences'
_journal_page_first              207
_journal_page_last               218
_journal_paper_doi               10.3190/jgeosci.290
_journal_volume                  64
_journal_year                    2019
_chemical_formula_sum            'As3 Mn S6 Tl'
_chemical_formula_weight         676.4
_space_group_IT_number           159
_space_group_name_Hall           'P 3 -2c'
_space_group_name_H-M_alt        'P 3 1 c'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      159
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.6392(2)
_cell_length_b                   9.6392(2)
_cell_length_c                   6.4560(15)
_cell_measurement_reflns_used    3694
_cell_measurement_temperature    294(17)
_cell_measurement_theta_max      26.22
_cell_measurement_theta_min      3.97
_cell_volume                     519.49(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_diffrn_ambient_temperature      284
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4054
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_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  0.048
_diffrn_reflns_av_unetI/netI     0.015
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5407
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.47
_diffrn_reflns_theta_min         3.99
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    27.324
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    4.3245
_exptl_crystal_F_000             602
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.33
_refine_ls_abs_structure_details
'  332 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   -0.015(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.32
_refine_ls_goodness_of_fit_ref   1.32
_refine_ls_number_constraints    4
_refine_ls_number_parameters     31
_refine_ls_number_reflns         689
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0178
_refine_ls_shift/su_max          0.0476
_refine_ls_shift/su_mean         0.0165
_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          0.0412
_refine_ls_wR_factor_ref         0.0414
_reflns_number_gt                679
_reflns_number_total             689
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            jgeosci.290_gladkovskyite.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P 3;-2c'
_cod_original_formula_sum        'As3 Mn1 S6 Tl1'
_cod_database_code               1566237
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 y,x,z+1/2
5 x-y,-y,z+1/2
6 -x,-x+y,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
Tl1 Tl 0.666667 0.333333 0.4582(2) Uani 0.03489(13) 2 1 d . . .
As1 As 0.62288(7) -0.08195(7) 0.5338(2) Uani 0.0231(2) 6 1 d . . .
Mn1 Mn 1 0 0.2384(3) Uani 0.0233(4) 2 1 d . . .
S1 S 0.87194(19) 0.12007(18) 0.4861(3) Uani 0.0230(6) 6 1 d . . .
S2 S 0.529516 0.03645 0.763361 Uani 0.0277(7) 6 1 d . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
As 0.0499 2.0058 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Mn 0.3368 0.7283 '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'
Tl -2.8358 9.6688 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
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
Tl1 As1 . . 3.8407(8)
Tl1 As1 . 2_655 3.8407(7)
Tl1 As1 . 3_665 3.8407(11)
Tl1 As1 . 4_654 3.7957(18)
Tl1 As1 . 5_554 3.7957(19)
Tl1 As1 . 6_664 3.7957(18)
Tl1 S1 . . 3.499(2)
Tl1 S1 . 2_655 3.499(2)
Tl1 S1 . 3_665 3.499(2)
Tl1 S2 . . 3.1678(11)
Tl1 S2 . 2_655 3.1678(11)
Tl1 S2 . 3_665 3.1678(11)
Tl1 S2 . 4_654 3.3351(6)
Tl1 S2 . 5_554 3.3351(6)
Tl1 S2 . 6_664 3.3351(6)
As1 As1 . 5_554 3.506(2)
As1 As1 . 5_555 3.506(2)
As1 Mn1 . . 3.8215(14)
As1 Mn1 . 4_645 3.5653(11)
As1 S1 . . 2.2305(14)
As1 S1 . 2_645 3.573(3)
As1 S1 . 5_554 3.826(3)
As1 S1 . 5_555 3.266(3)
As1 S2 . . 2.3101(12)
As1 S2 . 5_554 2.3140(14)
As1 S2 . 6_654 3.8843(10)
Mn1 Mn1 . 4_644 3.228(3)
Mn1 Mn1 . 4_645 3.228(3)
Mn1 S1 . . 2.617(2)
Mn1 S1 . 2_645 2.617(2)
Mn1 S1 . 3_765 2.617(2)
Mn1 S1 . 4_644 2.635(2)
Mn1 S1 . 5_554 2.635(2)
Mn1 S1 . 6_764 2.635(2)
S1 S1 . 2_645 3.588(3)
S1 S1 . 3_765 3.588(3)
S1 S1 . 5_554 3.800(3)
S1 S1 . 5_555 3.800(3)
S1 S1 . 6_764 3.872(3)
S1 S1 . 6_765 3.872(3)
S1 S2 . . 3.4768(19)
S1 S2 . 2_655 3.7062(18)
S1 S2 . 4_654 3.7283(17)
S1 S2 . 5_554 3.4887(17)
S2 S2 . 5_554 3.2849(15)
S2 S2 . 5_555 3.2849(15)
