data_ReP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   4.65
_cell_angle_alpha   132.28
_cell_angle_beta   78.35
_cell_angle_gamma   121.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReP3
_chemical_formula_sum   'Re1 P3'
_cell_volume   61.0
_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
  Re  Re3  1  0.88  0.0  0.03  1.0
  P  P0  1  0.88  0.3  0.08  1.0
  P  P1  1  0.0  0.3  0.33  1.0
  P  P2  1  0.0  0.0  0.08  1.0

data_ReP3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   4.51
_cell_length_c   4.65
_cell_angle_alpha   119.02
_cell_angle_beta   113.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReP3
_chemical_formula_sum   'Re1 P3'
_cell_volume   61.0
_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
  Re  Re0  1  0.03  0.03  0.91  1.0
  P  P1  1  0.08  0.78  0.66  1.0
  P  P2  1  0.08  0.08  0.08  1.0
  P  P3  1  0.33  0.03  0.03  1.0

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