data_CrP2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   3.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrP2Se
_chemical_formula_sum   'Cr1 P2 Se1'
_cell_volume   63.62
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.37  0.77  0.64  1.0
  P  P2  1  0.37  0.23  0.64  1.0
  Se  Se3  1  0.73  0.0  0.0  1.0

data_CrP2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   4.48
_cell_length_c   4.48
_cell_angle_alpha   104.79
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrP2Se
_chemical_formula_sum   'Cr1 P2 Se1'
_cell_volume   63.62
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.64  0.37  0.23  1.0
  P  P2  1  0.64  0.37  0.77  1.0
  Se  Se3  1  0.0  0.73  0.0  1.0

Cr P P Se
Cr P P Se 0 3 - o o 0 1 o - - 0 2 o o - 1 2 o + o 1 2 o o o 1 3 o + + 2 3 o o + 
CrP2Se crystallizes in the triclinic P1 space group. Cr(1) is bonded in a 1-coordinate geometry to one P(2), two equivalent P(1), and one Se(1) atom. The Cr(1)-P(2) bond length is 2.07 Å. There is one shorter (2.44 Å) and one longer (2.99 Å) Cr(1)-P(1) bond length. The Cr(1)-Se(1) bond length is 1.19 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 6-coordinate geometry to two equivalent Cr(1), two equivalent P(2), and two equivalent Se(1) atoms. There is one shorter (2.02 Å) and one longer (2.46 Å) P(1)-P(2) bond length. There is one shorter (2.07 Å) and one longer (2.69 Å) P(1)-Se(1) bond length. In the second P site, P(2) is bonded in a 1-coordinate geometry to one Cr(1) and two equivalent P(1) atoms. Se(1) is bonded in a distorted single-bond geometry to one Cr(1) and two equivalent P(1) atoms.