data_Re2PSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   149.61
_cell_angle_beta   133.98
_cell_angle_gamma   56.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2PSe
_chemical_formula_sum   'Re2 P1 Se1'
_cell_volume   62.24
_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  0.46  0.0  0.94  1.0
  Re  Re2  1  0.0  0.17  0.97  1.0
  P  P0  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.91  1.0

data_Re2PSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   4.35
_cell_length_c   5.56
_cell_angle_alpha   113.01
_cell_angle_beta   105.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2PSe
_chemical_formula_sum   'Re2 P1 Se1'
_cell_volume   62.24
_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  0.94  0.48  1.0
  Re  Re1  1  0.83  0.79  0.79  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.91  0.91  1.0

Re Re P Se
Re2PSe crystallizes in the triclinic P1 space group. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 7-coordinate geometry to two equivalent Re(1), three equivalent Re(2), one P(1), and one Se(1) atom. Both Re(1)-Re(1) bond lengths are 2.92 Å. There are a spread of Re(1)-Re(2) bond distances ranging from 2.22-3.51 Å. The Re(1)-P(1) bond length is 2.80 Å. The Re(1)-Se(1) bond length is 2.42 Å. In the second Re site, Re(2) is bonded in a single-bond geometry to three equivalent Re(1) and one Se(1) atom. The Re(2)-Se(1) bond length is 0.71 Å. P(1) is bonded in a single-bond geometry to one Re(1) and one Se(1) atom. The P(1)-Se(1) bond length is 0.51 Å. Se(1) is bonded in a distorted bent 150 degrees geometry to one Re(1), one Re(2), and one P(1) atom.