data_[Tl6Bi2As2]
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 [P2_1/m]
_cell_length_a [6.0034]
_cell_length_b [6.8792]
_cell_length_c [7.6629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7564]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tl3BiAs]
_chemical_formula_sum '[Tl6 Bi2 As2]'
_cell_volume [308.6605]
_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  0.0485  0.0053  0.7258  1
  Tl  Tl1  2  0.3707  0.7500  0.1043  1
  Bi  Bi2  2  0.4756  0.7500  0.5634  1
  As  As3  2  0.2443  0.2500  0.0865  1
]