data_[Tl1Bi1As1]
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 [P3m1]
_cell_length_a [4.1026]
_cell_length_b [4.1026]
_cell_length_c [6.4361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [TlBiAs]
_chemical_formula_sum '[Tl1 Bi1 As1]'
_cell_volume [93.8143]
_cell_formula_units_Z [1]
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  1  0.3333  0.6667  0.9702  1.0
  Bi  Bi1  1  0.6667  0.3333  0.3903  1.0
  As  As2  1  0.0000  0.0000  0.6395  1.0
]