data_[Zr8H8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.2441]
_cell_length_b [5.2553]
_cell_length_c [7.4102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [ZrH]
_chemical_formula_sum '[Zr8 H8]'
_cell_volume [204.2208]
_cell_formula_units_Z [8]
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  0.2456  0.5017  0.7510  1.0
  Zr  Zr1  4  0.2489  0.0049  0.0020  1.0
  H  H2  4  0.1236  0.8763  0.2516  1.0
  H  H3  4  0.1286  0.3720  0.5021  1.0
]