data_[Ti12Fe2Bi4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Fe  1.8300  1.4000  0.8525
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.5579]
_cell_length_b [13.0204]
_cell_length_c [7.2637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ti6FeBi2]
_chemical_formula_sum '[Ti12 Fe2 Bi4]'
_cell_volume [336.4896]
_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
[
  Ti  Ti0  4  0.0000  0.1147  0.8968  1.0
  Ti  Ti1  4  0.5000  0.1819  0.1886  1.0
  Ti  Ti2  2  0.0000  0.0000  0.2325  1.0
  Ti  Ti3  2  0.5000  0.0000  0.6254  1.0
  Fe  Fe4  2  0.5000  0.0000  0.9594  1.0
  Bi  Bi5  4  0.0000  0.1681  0.5059  1.0
]