data_[Ba2Tl2Sb2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.4664]
_cell_length_b [7.0330]
_cell_length_c [8.9011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaTlSbS4]
_chemical_formula_sum '[Ba2 Tl2 Sb2 S8]'
_cell_volume [449.8352]
_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
[
  Ba  Ba0  2  0.2398  0.7500  0.5628  1.0
  Tl  Tl1  2  0.2501  0.7500  0.0603  1.0
  Sb  Sb2  2  0.2203  0.2500  0.2979  1.0
  S  S3  4  0.0124  0.5115  0.2537  1.0
  S  S4  2  0.3883  0.2500  0.5649  1.0
  S  S5  2  0.4145  0.2500  0.1315  1.0
]