data_CuP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   6.55
_cell_angle_alpha   122.64
_cell_angle_beta   122.64
_cell_angle_gamma   37.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuP2
_chemical_formula_sum   'Cu2 P4'
_cell_volume   90.3
_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  0.94  0.0  0.05  1.0
  Cu  Cu1  1  0.99  0.0  0.37  1.0
  P  P2  1  0.03  0.0  0.42  1.0
  P  P3  1  0.88  0.0  0.29  1.0
  P  P4  1  0.08  0.0  0.63  1.0
  P  P5  1  0.35  0.0  0.1  1.0

data_CuP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   5.27
_cell_length_c   5.78
_cell_angle_alpha   72.51
_cell_angle_beta   73.16
_cell_angle_gamma   71.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuP2
_chemical_formula_sum   'Cu2 P4'
_cell_volume   90.3
_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  0.0  0.62  0.37  1.0
  Cu  Cu1  1  0.0  0.89  0.05  1.0
  P  P2  1  0.0  0.25  0.1  1.0
  P  P3  1  0.0  0.45  0.63  1.0
  P  P4  1  0.0  0.59  0.29  1.0
  P  P5  1  0.0  0.62  0.42  1.0

Cu Cu P P P P
Cu Cu P P P P 0 3 o o o 0 5 + o o 0 2 + o o 0 1 o o o 1 2 + o o 1 3 o o o 1 4 + o o 2 4 o o o 3 5 o o o 