data_[Ti16Bi4H4]
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 [Cmcm]
_cell_length_a [4.6044]
_cell_length_b [14.0808]
_cell_length_c [5.7470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ti4BiH]
_chemical_formula_sum '[Ti16 Bi4 H4]'
_cell_volume [372.6012]
_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  8  0.0000  0.3011  0.5023  1.0
  Ti  Ti1  4  0.0000  0.1079  0.2500  1.0
  Ti  Ti2  4  0.0000  0.5000  0.0000  1.0
  Bi  Bi3  4  0.0000  0.1037  0.7500  1.0
  H  H4  4  0.0000  0.4014  0.7500  1.0
]