data_[Ti16Re2Bi4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Re  1.9000  1.3500  0.7125
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.5435]
_cell_length_b [4.7067]
_cell_length_c [6.3788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8337]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti8ReBi2]
_chemical_formula_sum '[Ti16 Re2 Bi4]'
_cell_volume [408.0953]
_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  0.0075  0.0000  0.7537  1.0
  Ti  Ti1  4  0.0986  0.5000  0.4101  1.0
  Ti  Ti2  4  0.1459  0.5000  0.8893  1.0
  Ti  Ti3  4  0.1617  0.0000  0.1690  1.0
  Re  Re4  2  0.0000  0.5000  0.0000  1.0
  Bi  Bi5  4  0.1936  0.0000  0.6708  1.0
]