data_[Ta6Bi6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.4787]
_cell_length_b [11.6307]
_cell_length_c [7.7006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [TaBi]
_chemical_formula_sum '[Ta6 Bi6]'
_cell_volume [311.5618]
_cell_formula_units_Z [6]
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  0.5000  0.1873  0.5566  1
  Ta  Ta1  2  0.0000  0.0000  0.5446  1
  Bi  Bi2  4  0.0000  0.1566  0.2447  1
  Bi  Bi3  2  0.5000  0.0000  0.8549  1
]