data_[Cu6N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [5.4108]
_cell_length_b [7.3124]
_cell_length_c [16.7657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Cu3N2]
_chemical_formula_sum '[Cu6 N4]'
_cell_volume [663.3435]
_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  4  0.2500  0.2500  0.5000  1
  Cu  Cu1  2  0.0000  0.5000  0.5527  1
  N  N2  4  0.0000  0.0867  0.4715  1
]