data_[Tl2Bi4S8Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.5751]
_cell_length_b [4.0548]
_cell_length_c [10.4366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5137]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlBi2S4Br]
_chemical_formula_sum '[Tl2 Bi4 S8 Br2]'
_cell_volume [473.3611]
_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
[
  Tl  Tl0  2  0.0000  0.0000  0.0000  1.0
  Bi  Bi1  4  0.1896  0.0000  0.7851  1.0
  S  S2  4  0.1171  0.5000  0.9216  1.0
  S  S3  4  0.1918  0.0000  0.2631  1.0
  Br  Br4  2  0.0000  0.5000  0.5000  1.0
]