data_[Ti16Bi4Mo2]
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
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.5217]
_cell_length_b [4.7787]
_cell_length_c [6.3634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3073]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti8Bi2Mo]
_chemical_formula_sum '[Ti16 Bi4 Mo2]'
_cell_volume [411.4046]
_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  0.0053  0.0000  0.7467  1.0
  Ti  Ti1  4  0.1038  0.5000  0.4076  1.0
  Ti  Ti2  4  0.1432  0.5000  0.8824  1.0
  Ti  Ti3  4  0.1625  0.0000  0.1633  1.0
  Bi  Bi4  4  0.1933  0.0000  0.6716  1.0
  Mo  Mo5  2  0.0000  0.5000  0.0000  1.0
]