#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/96/2209681.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2209681
loop_
_publ_author_name
'Christoph L. Teske'
'Wolfgang Bensch'
_publ_section_title
;
 TlBiS₂
;
_journal_coeditor_code           WM2019
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i163
_journal_page_last               i165
_journal_paper_doi               10.1107/S1600536806023646
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Tl Bi S2'
_chemical_formula_structural     'Tl Bi S2'
_chemical_formula_sum            'Bi S2 Tl'
_chemical_formula_weight         477.47
_chemical_name_common            'Thallium bismuth disulfide'
_chemical_name_systematic
;
thallium bismuth disulfide
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_primary     isomor
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   4.1041(5)
_cell_length_b                   4.1041(5)
_cell_length_c                   21.872(4)
_cell_measurement_reflns_used    781
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.8
_cell_volume                     319.05(8)
_computing_cell_refinement       IPDS
_computing_data_collection       'IPDS (Stoe & Cie, 1998)'
_computing_data_reduction        IPDS
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
;
coordinates taken from an isotypic compound (Voroshilov et al.,
1972)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0965
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            706
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         2.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    79.891
_exptl_absorpt_correction_T_max  0.019
_exptl_absorpt_correction_T_min  0.0025
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'[X-SHAPE (Stoe & Cie, 1998) and X-RED (Stoe & Cie, 1998)]'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.153
_refine_diff_density_min         -5.554
_refine_ls_extinction_coef       0.008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0911P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1302
_reflns_number_gt                108
_reflns_number_total             127
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2019.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' tag value 'isomorph' was replaced with
'isomor' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               2209681
_cod_database_fobs_code          2209681
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Tl Tl 0.0000 0.0000 0.5000 0.0323(11) Uani d S 1
Bi Bi 0.0000 0.0000 0.0000 0.0241(11) Uani d S 1
S S1 0.0000 0.0000 0.2624(4) 0.0265(19) Uani d S 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Tl 0.0345(12) 0.0345(12) 0.0281(13) 0.0172(6) 0.000 0.000
Bi 0.0248(12) 0.0248(12) 0.0225(13) 0.0124(6) 0.000 0.000
S1 0.030(3) 0.030(3) 0.020(3) 0.0149(13) 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.8358 9.6688 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
_geom_angle
_geom_angle_publ_flag
S1 Tl S1 31_445 7 180.0000(10) y
S1 Tl S1 31_445 31 80.92(18) y
S1 Tl S1 7 31 99.08(18) y
S1 Tl S1 31_445 7_445 99.08(18) y
S1 Tl S1 7 7_445 80.92(18) y
S1 Tl S1 31 7_445 180.0 y
S1 Tl S1 31_445 7_455 99.08(18) y
S1 Tl S1 7 7_455 80.92(18) y
S1 Tl S1 31 7_455 99.08(18) y
S1 Tl S1 7_445 7_455 80.92(18) y
S1 Tl S1 31_445 31_545 80.92(18) y
S1 Tl S1 7 31_545 99.08(18) y
S1 Tl S1 31 31_545 80.92(18) y
S1 Tl S1 7_445 31_545 99.08(18) y
S1 Tl S1 7_455 31_545 180.0(2) y
S1 Bi S1 25 13_444 180.0(3) y
S1 Bi S1 25 25_445 92.9(2) y
S1 Bi S1 13_444 25_445 87.1(2) y
S1 Bi S1 25 13_554 87.1(2) y
S1 Bi S1 13_444 13_554 92.9(2) y
S1 Bi S1 25_445 13_554 180.0(3) y
S1 Bi S1 25 13_544 87.1(2) y
S1 Bi S1 13_444 13_544 92.9(2) y
S1 Bi S1 25_445 13_544 87.1(2) y
S1 Bi S1 13_554 13_544 92.9(2) y
S1 Bi S1 25 25_455 92.9(2) y
S1 Bi S1 13_444 25_455 87.1(2) y
S1 Bi S1 25_445 25_455 92.9(2) y
S1 Bi S1 13_554 25_455 87.1(2) y
S1 Bi S1 13_544 25_455 180.0(3) y
Bi S1 Bi 7 7_445 92.9(2) ?
Bi S1 Bi 7 7_455 92.9(2) ?
Bi S1 Bi 7_445 7_455 92.9(2) ?
Bi S1 Tl 7 13_444 171.7(3) ?
Bi S1 Tl 7_445 13_444 92.82(3) ?
Bi S1 Tl 7_455 13_444 92.83(3) ?
Bi S1 Tl 7 13_554 92.82(3) ?
Bi S1 Tl 7_445 13_554 171.7(3) ?
Bi S1 Tl 7_455 13_554 92.83(3) ?
Tl S1 Tl 13_444 13_554 80.92(18) ?
Bi S1 Tl 7 13_544 92.83(3) ?
Bi S1 Tl 7_445 13_544 92.83(3) ?
Bi S1 Tl 7_455 13_544 171.7(3) ?
Tl S1 Tl 13_444 13_544 80.92(18) ?
Tl S1 Tl 13_554 13_544 80.92(18) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Tl S1 31_445 3.162(6) ?
Tl S1 7 3.162(6) y
Tl S1 31 3.162(6) ?
Tl S1 7_445 3.162(6) ?
Tl S1 7_455 3.162(6) ?
Tl S1 31_545 3.162(6) ?
Bi S1 25 2.832(5) y
Bi S1 13_444 2.832(5) ?
Bi S1 25_445 2.832(5) ?
Bi S1 13_554 2.832(5) ?
Bi S1 13_544 2.832(5) ?
Bi S1 25_455 2.832(5) ?
S1 Bi 7 2.832(5) ?
S1 Bi 7_445 2.832(5) ?
S1 Bi 7_455 2.832(5) ?
S1 Tl 13_444 3.162(6) ?
S1 Tl 13_554 3.162(6) ?
S1 Tl 13_544 3.162(6) ?
