data_[Ti10Bi8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [10.5807]
_cell_length_b [10.5807]
_cell_length_c [3.7865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Ti5Bi4]
_chemical_formula_sum '[Ti10 Bi8]'
_cell_volume [423.9069]
_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  8  0.1156  0.1808  0.5000  1.0
  Ti  Ti1  2  0.0000  0.0000  0.0000  1.0
  Bi  Bi2  8  0.0609  0.7128  0.0000  1.0
]