data_CuReP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.21
_cell_length_b   7.21
_cell_length_c   7.21
_cell_angle_alpha   24.29
_cell_angle_beta   24.29
_cell_angle_gamma   24.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuReP2
_chemical_formula_sum   'Cu1 Re1 P2'
_cell_volume   55.76
_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
  Re  Re3  1  0.0  0.0  0.49  1.0
  P  P1  1  0.0  0.0  0.77  1.0
  P  P2  1  0.0  0.0  0.21  1.0

data_CuReP2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.25
_cell_length_b   3.03
_cell_length_c   7.21
_cell_angle_alpha   90.0
_cell_angle_beta   104.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuReP2
_chemical_formula_sum   'Cu2 Re2 P4'
_cell_volume   111.52
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Re  Re1  2  0.0  0.0  0.51  1.0
  P  P2  2  0.0  0.0  0.23  1.0
  P  P3  2  0.0  0.0  0.79  1.0

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