data_CuReP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   6.03
_cell_length_c   6.03
_cell_angle_alpha   29.41
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuReP2
_chemical_formula_sum   'Cu1 Re1 P2'
_cell_volume   58.64
_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  0.89  1.0
  Re  Re3  1  0.64  0.0  0.51  1.0
  P  P1  1  0.0  0.0  0.21  1.0
  P  P2  1  0.64  0.0  0.53  1.0

data_CuReP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   3.29
_cell_length_c   6.03
_cell_angle_alpha   90.0
_cell_angle_beta   104.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuReP2
_chemical_formula_sum   'Cu1 Re1 P2'
_cell_volume   58.64
_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  0.11  0.0  0.11  1.0
  Re  Re1  1  0.49  0.64  0.49  1.0
  P  P2  1  0.47  0.64  0.47  1.0
  P  P3  1  0.79  0.0  0.79  1.0

Cu Re P P
Cu Re P P 0 2 o o + 1 3 o o o 1 2 + o o 2 3 - o o 