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 [P2/c]
_cell_length_a [3.2727]
_cell_length_b [5.0145]
_cell_length_c [6.5486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7439]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Zr2H3]
_chemical_formula_sum '[Zr4 H6]'
_cell_volume [106.2222]
_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  0.0000  0.0039  0.7500  1
  Zr  Zr1  2  0.5000  0.5000  0.0000  1
  H  H2  4  0.0077  0.2494  0.5014  1
  H  H3  2  0.5000  0.2485  0.2500  1
]