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 [P2_1/c]
_cell_length_a [6.0633]
_cell_length_b [6.0861]
_cell_length_c [10.5952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8209]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zr3BiH]
_chemical_formula_sum '[Zr12 Bi4 H4]'
_cell_volume [390.1122]
_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  0.0830  0.6186  0.1696  1.0
  Zr  Zr1  4  0.1991  0.1276  0.0840  1.0
  Zr  Zr2  4  0.3345  0.6465  0.9102  1.0
  Bi  Bi3  4  0.4060  0.1688  0.8341  1.0
  H  H4  4  0.1010  0.6812  0.5137  1.0
]