data_RePSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   3.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RePSe2
_chemical_formula_sum   'Re1 P1 Se2'
_cell_volume   68.53
_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  0.51  0.0  0.0  1.0
  P  P0  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.25  0.91  0.64  1.0
  Se  Se3  1  0.25  0.09  0.64  1.0

data_RePSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   118.08
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RePSe2
_chemical_formula_sum   'Re1 P1 Se2'
_cell_volume   68.53
_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  0.51  0.0  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.64  0.25  0.09  1.0
  Se  Se3  1  0.64  0.25  0.91  1.0

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