data_[Ti12Bi4H2]
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 [10.5568]
_cell_length_b [5.8677]
_cell_length_c [4.9039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1018]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti6Bi2H]
_chemical_formula_sum '[Ti12 Bi4 H2]'
_cell_volume [303.3239]
_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  8  0.0740  0.2360  0.7482  1.0
  Ti  Ti1  4  0.1723  0.0000  0.2130  1.0
  Bi  Bi2  4  0.1682  0.5000  0.2692  1.0
  H  H3  2  0.0000  0.0000  0.0000  1.0
]