data_Cu(IN)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   7.42
_cell_angle_alpha   109.9
_cell_angle_beta   109.9
_cell_angle_gamma   59.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu(IN)4
_chemical_formula_sum   'Cu1 I4 N4'
_cell_volume   224.43
_cell_formula_units_Z   1
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  0.0  0.0  0.0  1.0
  I  I1  1  0.13  0.0  0.29  1.0
  I  I2  1  0.65  0.0  0.53  1.0
  I  I3  1  0.25  0.0  0.22  1.0
  I  I4  1  0.53  0.0  0.6  1.0
  N  N5  1  0.92  0.86  0.29  1.0
  N  N6  1  0.92  0.14  0.29  1.0
  N  N7  1  0.85  0.14  0.53  1.0
  N  N8  1  0.85  0.86  0.53  1.0

data_Cu(IN)4
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.16
_cell_length_b   6.17
_cell_length_c   7.42
_cell_angle_alpha   109.9
_cell_angle_beta   90.0
_cell_angle_gamma   119.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu(IN)4
_chemical_formula_sum   'Cu1 I4 N4'
_cell_volume   224.43
_cell_formula_units_Z   1
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  0.0  0.0  0.0  1.0
  I  I1  1  0.0  0.35  0.47  1.0
  I  I2  1  0.0  0.47  0.4  1.0
  I  I3  1  0.0  0.75  0.78  1.0
  I  I4  1  0.0  0.87  0.71  1.0
  N  N5  1  0.14  0.22  0.71  1.0
  N  N6  1  0.14  0.29  0.47  1.0
  N  N7  1  0.86  0.0  0.47  1.0
  N  N8  1  0.86  0.94  0.71  1.0

Cu I I I I N N N N
Cu I I I I N N N N 0 6 - o o 0 3 o o o 0 1 o o o 1 6 - o o 1 3 o o o 1 5 - - o 2 4 o o o 2 8 o - o 2 7 o o o 5 8 o o o 5 6 o + o 5 7 o + o 6 7 o o o 7 8 o - o 