data_[Zr2H2]
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 [P1]
_cell_length_a [3.2133]
_cell_length_b [3.2427]
_cell_length_c [5.2295]
_cell_angle_alpha [89.3875]
_cell_angle_beta [89.7358]
_cell_angle_gamma [71.4359]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZrH]
_chemical_formula_sum '[Zr2 H2]'
_cell_volume [51.6518]
_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  1  0.2242  0.3008  0.8564  1.0
  Zr  Zr1  1  0.7140  0.7865  0.3477  1.0
  H  H2  1  0.2011  0.8219  0.6010  1.0
  H  H3  1  0.3352  0.4183  0.2281  1.0
]