data_[Zr16H16]
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 [Ccce]
_cell_length_a [6.9391]
_cell_length_b [6.9954]
_cell_length_c [8.5226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [68]
_chemical_formula_structural [ZrH]
_chemical_formula_sum '[Zr16 H16]'
_cell_volume [413.7075]
_cell_formula_units_Z [16]
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  8  0.0000  0.2500  0.2500  1
  Zr  Zr1  8  0.2388  0.0000  0.0000  1
  H  H2  8  0.0000  0.0000  0.3755  1
  H  H3  8  0.2500  0.2500  0.1240  1
]