data_[Zr12Bi4H4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Bi  2.0200  1.6000  1.0350
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.9303]
_cell_length_b [9.7823]
_cell_length_c [7.3289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4744]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Zr3BiH]
_chemical_formula_sum '[Zr12 Bi4 H4]'
_cell_volume [392.8731]
_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
[
  Zr  Zr0  4  0.1217  0.8417  0.2109  1.0
  Zr  Zr1  2  0.0000  0.1011  0.5000  1.0
  Zr  Zr2  2  0.0000  0.1481  0.0000  1.0
  Zr  Zr3  2  0.0000  0.5411  0.0000  1.0
  Zr  Zr4  2  0.0000  0.5948  0.5000  1.0
  Bi  Bi5  4  0.1855  0.3487  0.3376  1.0
  H  H6  4  0.2077  0.1531  0.8074  1.0
]