data_[Zr6V2N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  V  1.6300  1.3500  0.7775
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.5362]
_cell_length_b [7.4011]
_cell_length_c [6.4062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Zr3VN4]
_chemical_formula_sum '[Zr6 V2 N8]'
_cell_volume [215.0735]
_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  0.0000  0.2494  0.3319  1
  Zr  Zr1  2  0.0000  0.5000  0.8457  1
  V  V2  2  0.0000  0.0000  0.8221  1
  N  N3  4  0.0000  0.2428  0.6767  1
  N  N4  2  0.0000  0.0000  0.1392  1
  N  N5  2  0.0000  0.5000  0.1744  1
]