data_[Ta4Ni4Bi4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ni  1.9100  1.3500  0.7400
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [11.5479]
_cell_length_b [3.1153]
_cell_length_c [6.6031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [TaNiBi]
_chemical_formula_sum '[Ta4 Ni4 Bi4]'
_cell_volume [237.5511]
_cell_formula_units_Z [4]
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
[
  Ta  Ta0  4  0.1304  0.0000  0.2953  1
  Ni  Ni1  2  0.0000  0.0000  0.5992  1
  Ni  Ni2  2  0.5000  0.0000  0.2807  1
  Bi  Bi3  4  0.3368  0.0000  0.5980  1
]