data_[Tl3Ni3Bi6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ni  1.9100  1.3500  0.7400
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.0792]
_cell_length_b [4.0792]
_cell_length_c [23.5241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TlNiBi2]
_chemical_formula_sum '[Tl3 Ni3 Bi6]'
_cell_volume [338.9933]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.5052  1.0
  Ni  Ni1  3  0.0000  0.0000  0.6640  1.0
  Bi  Bi2  3  0.0000  0.0000  0.0533  1.0
  Bi  Bi3  3  0.0000  0.0000  0.2775  1.0
]