data_[Zr6H2N6]
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 [P6_3/m]
_cell_length_a [6.6406]
_cell_length_b [6.6406]
_cell_length_c [4.5709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Zr3HN3]
_chemical_formula_sum '[Zr6 H2 N6]'
_cell_volume [174.5627]
_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  6  0.0357  0.6819  0.7500  1.0
  H  H1  2  0.3333  0.6667  0.7500  1.0
  N  N2  6  0.0396  0.6886  0.2500  1.0
]