data_[Tl4In2B2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  B  2.0400  0.8500  0.4100
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [6.9145]
_cell_length_b [6.9145]
_cell_length_c [8.2570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Tl2InBS4]
_chemical_formula_sum '[Tl4 In2 B2 S8]'
_cell_volume [394.7698]
_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
  Tl  Tl1  2  0.0000  0.5000  0.2500  1.0
  In  In2  2  0.0000  0.5000  0.7500  1.0
  B  B3  2  0.0000  0.0000  0.5000  1.0
  S  S4  8  0.1382  0.7997  0.6194  1.0
]