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 [P1]
_cell_length_a [4.5713]
_cell_length_b [4.9830]
_cell_length_c [5.2896]
_cell_angle_alpha [105.1877]
_cell_angle_beta [90.6425]
_cell_angle_gamma [116.1609]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CuNi3N]
_chemical_formula_sum '[Cu2 Ni6 N2]'
_cell_volume [103.2467]
_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  1  0.9035  0.4319  0.2149  1.0
  Cu  Cu1  1  0.9707  0.9293  0.5740  1.0
  Ni  Ni2  1  0.4097  0.4411  0.4482  1.0
  Ni  Ni3  1  0.4155  0.4497  0.9584  1.0
  Ni  Ni4  1  0.4958  0.9453  0.8243  1.0
  Ni  Ni5  1  0.5012  0.9462  0.3303  1.0
  Ni  Ni6  1  0.9173  0.4411  0.7071  1.0
  Ni  Ni7  1  0.9918  0.9441  0.0802  1.0
  N  N8  1  0.2143  0.7108  0.0178  1.0
  N  N9  1  0.4645  0.2078  0.6402  1.0
]