data_[Tl12Bi4As2]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.6745]
_cell_length_b [14.2696]
_cell_length_c [8.7346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Tl6Bi2As]
_chemical_formula_sum '[Tl12 Bi4 As2]'
_cell_volume [582.6276]
_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  4  0.0000  0.1238  0.1259  1.0
  Tl  Tl1  4  0.5000  0.1974  0.8018  1.0
  Tl  Tl2  2  0.0000  0.0000  0.7601  1.0
  Tl  Tl3  2  0.5000  0.0000  0.3889  1.0
  Bi  Bi4  4  0.0000  0.1646  0.4973  1.0
  As  As5  2  0.5000  0.0000  0.0008  1.0
]