data_[Ti20Bi8H4]
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 [Pnma]
_cell_length_a [7.3639]
_cell_length_b [5.9365]
_cell_length_c [12.6172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ti5Bi2H]
_chemical_formula_sum '[Ti20 Bi8 H4]'
_cell_volume [551.5697]
_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  0.1643  0.5128  0.3807  1
  Ti  Ti1  4  0.0000  0.0000  0.0000  1
  Ti  Ti2  4  0.0201  0.2500  0.7907  1
  Ti  Ti3  4  0.1737  0.7500  0.5832  1
  Bi  Bi4  4  0.0166  0.7500  0.7962  1
  Bi  Bi5  4  0.1772  0.2500  0.5789  1
  H  H6  4  0.1712  0.2500  0.9474  1
]