data_CuN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34
_cell_length_b   6.34
_cell_length_c   6.34
_cell_angle_alpha   102.15
_cell_angle_beta   102.15
_cell_angle_gamma   125.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuN3
_chemical_formula_sum   'Cu4 N12'
_cell_volume   184.4
_cell_formula_units_Z   4
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  0.99  0.98  0.27  1.0
  Cu  Cu1  1  0.0  0.99  0.63  1.0
  Cu  Cu2  1  0.98  0.99  0.73  1.0
  Cu  Cu3  1  0.99  0.0  0.18  1.0
  N  N4  1  0.45  0.11  0.33  1.0
  N  N5  1  0.1  0.54  0.57  1.0
  N  N6  1  0.99  0.98  0.18  1.0
  N  N7  1  0.0  0.99  0.73  1.0
  N  N8  1  0.89  0.46  0.79  1.0
  N  N9  1  0.52  0.87  0.12  1.0
  N  N10  1  0.46  0.11  0.03  1.0
  N  N11  1  0.1  0.52  0.88  1.0
  N  N12  1  0.0  0.97  0.73  1.0
  N  N13  1  0.01  0.98  0.18  1.0
  N  N14  1  0.87  0.46  0.57  1.0
  N  N15  1  0.52  0.89  0.33  1.0

data_CuN3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.81
_cell_length_b   6.34
_cell_length_c   6.34
_cell_angle_alpha   77.85
_cell_angle_beta   62.7
_cell_angle_gamma   62.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuN3
_chemical_formula_sum   'Cu4 N12'
_cell_volume   184.4
_cell_formula_units_Z   4
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  0.26  0.73  0.99  1.0
  Cu  Cu1  1  0.36  0.63  0.01  1.0
  Cu  Cu2  1  0.71  0.27  0.01  1.0
  Cu  Cu3  1  0.82  0.18  0.99  1.0
  N  N4  1  0.09  0.03  0.35  1.0
  N  N5  1  0.25  0.73  0.03  1.0
  N  N6  1  0.26  0.73  0.01  1.0
  N  N7  1  0.55  0.33  0.63  1.0
  N  N8  1  0.64  0.88  0.58  1.0
  N  N9  1  0.68  0.79  0.42  1.0
  N  N10  1  0.75  0.12  0.65  1.0
  N  N11  1  0.78  0.33  0.33  1.0
  N  N12  1  0.8  0.18  0.01  1.0
  N  N13  1  0.8  0.18  0.03  1.0
  N  N14  1  0.89  0.57  0.4  1.0
  N  N15  1  0.96  0.57  0.56  1.0

Cu Cu Cu Cu N N N N N N N N N N N N
Cu Cu Cu Cu N N N N N N N N N N N N 0 3 o + o 0 13 + o o 0 6 o o o 1 2 - o o 1 12 o o o 1 7 o o o 2 7 + o o 3 6 o - o 4 13 o - o 4 9 o - o 4 15 o - o 4 10 o o o 4 14 o o o 5 14 - o o 6 13 + o o 7 12 o o o 8 14 o o o 8 11 + o o 9 15 o o o 9 10 o + o 