data_[Sr2Tl6Bi4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Tl  1.6200  1.9000  1.3325
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.3229]
_cell_length_b [12.5755]
_cell_length_c [7.5912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9849]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SrTl3(BiS3)2]
_chemical_formula_sum '[Sr2 Tl6 Bi4 S12]'
_cell_volume [661.0407]
_cell_formula_units_Z [2]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Sr  Sr0  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  4  0.0000  0.1621  0.5000  1.0
  Tl  Tl2  2  0.0000  0.5000  0.5000  1.0
  Bi  Bi3  4  0.0000  0.3328  0.0000  1.0
  S  S4  8  0.2499  0.3264  0.7777  1.0
  S  S5  4  0.2227  0.5000  0.2141  1.0
]