data_[Cu2Ni6N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Ni  1.9100  1.3500  0.7400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pma2]
_cell_length_a [5.2861]
_cell_length_b [4.2794]
_cell_length_c [4.5737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [28]
_chemical_formula_structural [CuNi3N]
_chemical_formula_sum '[Cu2 Ni6 N2]'
_cell_volume [103.4621]
_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
[
  Cu  Cu0  2  0.2500  0.5117  0.0768  1.0
  Ni  Ni1  2  0.0000  0.0000  0.2549  1.0
  Ni  Ni2  2  0.0000  0.5000  0.5952  1.0
  Ni  Ni3  2  0.2500  0.0027  0.7734  1.0
  N  N4  2  0.2500  0.2372  0.4419  1.0
]