data_[Ti4Bi4]
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 [Pmm2]
_cell_length_a [4.9516]
_cell_length_b [6.9289]
_cell_length_c [5.3922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [TiBi]
_chemical_formula_sum '[Ti4 Bi4]'
_cell_volume [185.0040]
_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
[
  Ti  Ti0  2  0.0000  0.2909  0.5292  1
  Ti  Ti1  1  0.0000  0.5000  0.9644  1
  Ti  Ti2  1  0.5000  0.5000  0.6650  1
  Bi  Bi3  2  0.5000  0.2848  0.1591  1
  Bi  Bi4  1  0.0000  0.0000  0.0254  1
  Bi  Bi5  1  0.5000  0.0000  0.6355  1
]