data_Re2PSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.44
_cell_angle_alpha   102.14
_cell_angle_beta   102.14
_cell_angle_gamma   36.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2PSe
_chemical_formula_sum   'Re2 P1 Se1'
_cell_volume   59.05
_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  Re1  1  0.09  0.0  0.94  1.0
  Re  Re2  1  0.47  0.0  0.33  1.0
  P  P0  1  0.53  0.0  0.58  1.0
  Se  Se3  1  0.08  0.0  0.98  1.0

data_Re2PSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   4.44
_cell_length_c   4.77
_cell_angle_alpha   102.14
_cell_angle_beta   108.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2PSe
_chemical_formula_sum   'Re2 P1 Se1'
_cell_volume   59.05
_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  0.0  0.33  0.47  1.0
  Re  Re1  1  0.0  0.94  0.09  1.0
  P  P2  1  0.0  0.58  0.53  1.0
  Se  Se3  1  0.0  0.98  0.08  1.0

Re Re P Se
Re Re P Se 0 3 o o o 1 2 o o o 