data_PRu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   2.95
_cell_length_c   8.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PRu2Se
_chemical_formula_sum   'P1 Ru2 Se1'
_cell_volume   61.14
_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
  P  P0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.47  0.0  0.74  1.0
  Ru  Ru2  1  0.47  0.0  0.41  1.0
  Se  Se3  1  0.0  0.0  0.08  1.0

data_PRu2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.95
_cell_length_b   5.09
_cell_length_c   8.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   PRu2Se
_chemical_formula_sum   'P2 Ru4 Se2'
_cell_volume   122.29
_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
  P  P0  2  0.0  0.0  0.0  1.0
  Ru  Ru1  2  0.03  0.5  0.26  1.0
  Ru  Ru2  2  0.03  0.5  0.59  1.0
  Se  Se3  2  0.0  0.0  0.92  1.0

P Ru Ru Se
P Ru Ru Se 0 3 o o o 0 1 o o - 0 1 o + - 0 1 - - - 0 1 - o - 1 1 + + o 1 1 o + o 1 1 + o o 1 3 o o + 1 3 + o + 1 2 o o o 2 2 + + o 2 2 o + o 2 2 + o o 2 3 o o o 2 3 + o o 
Ru2PSe crystallizes in the triclinic P1 space group. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 9-coordinate geometry to one Ru(2), six equivalent Ru(1), and two equivalent P(1) atoms. The Ru(1)-Ru(2) bond length is 2.69 Å. There are two shorter (2.93 Å) and four longer (2.95 Å) Ru(1)-Ru(1) bond lengths. There is one shorter (2.51 Å) and one longer (2.62 Å) Ru(1)-P(1) bond length. In the second Ru site, Ru(2) is bonded in a 9-coordinate geometry to one Ru(1), six equivalent Ru(2), and two equivalent Se(1) atoms. There are two shorter (2.93 Å) and four longer (2.95 Å) Ru(2)-Ru(2) bond lengths. There is one shorter (3.06 Å) and one longer (3.15 Å) Ru(2)-Se(1) bond length. P(1) is bonded in a single-bond geometry to two equivalent Ru(1) and one Se(1) atom. The P(1)-Se(1) bond length is 0.64 Å. Se(1) is bonded in a single-bond geometry to two equivalent Ru(2) and one P(1) atom.