data_[Zr12H4N2]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2673]
_cell_length_b [6.3226]
_cell_length_c [10.3166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3765]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zr6H2N]
_chemical_formula_sum '[Zr12 H4 N2]'
_cell_volume [299.3942]
_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  4  0.1551  0.7490  0.4229  1
  Zr  Zr1  4  0.1617  0.2477  0.9103  1
  Zr  Zr2  4  0.4988  0.0036  0.7298  1
  H  H3  4  0.2596  0.7361  0.2574  1
  N  N4  2  0.5000  0.0000  0.5000  1
]