data_[Ti12Bi4H4]
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
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.5164]
_cell_length_b [3.7841]
_cell_length_c [6.8575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1563]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti3BiH]
_chemical_formula_sum '[Ti12 Bi4 H4]'
_cell_volume [329.2640]
_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  4  0.1094  0.0000  0.1608  1.0
  Ti  Ti1  4  0.1754  0.5000  0.4950  1.0
  Ti  Ti2  4  0.2325  0.0000  0.8330  1.0
  Bi  Bi3  4  0.0568  0.5000  0.7965  1.0
  H  H4  4  0.1748  0.0000  0.4935  1.0
]