data_[Zr4H6]
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 [P-1]
_cell_length_a [3.2465]
_cell_length_b [5.6048]
_cell_length_c [5.9776]
_cell_angle_alpha [94.9426]
_cell_angle_beta [94.1008]
_cell_angle_gamma [99.9414]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zr2H3]
_chemical_formula_sum '[Zr4 H6]'
_cell_volume [106.3222]
_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
[
  Zr  Zr0  2  0.2486  0.9953  0.2488  1
  Zr  Zr1  1  0.0000  0.5000  0.5000  1
  Zr  Zr2  1  0.5000  0.5000  0.0000  1
  H  H3  2  0.1889  0.8759  0.5627  1
  H  H4  2  0.3103  0.1312  0.9388  1
  H  H5  2  0.4323  0.3741  0.3101  1
]