data_FeP2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   3.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeP2Se
_chemical_formula_sum   'Fe1 P2 Se1'
_cell_volume   59.5
_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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.32  0.78  0.59  1.0
  P  P2  1  0.32  0.22  0.59  1.0
  Se  Se3  1  0.63  0.0  0.0  1.0

data_FeP2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.43
_cell_length_c   4.43
_cell_angle_alpha   107.14
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeP2Se
_chemical_formula_sum   'Fe1 P2 Se1'
_cell_volume   59.5
_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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.59  0.32  0.22  1.0
  P  P2  1  0.59  0.32  0.78  1.0
  Se  Se3  1  0.0  0.63  0.0  1.0

Fe P P Se
FeP2Se crystallizes in the triclinic P1 space group. Fe(1) is bonded in a 2-coordinate geometry to two equivalent P(1), two equivalent P(2), and one Se(1) atom. There is one shorter (2.32 Å) and one longer (2.67 Å) Fe(1)-P(1) bond length. There is one shorter (1.95 Å) and one longer (2.35 Å) Fe(1)-P(2) bond length. The Fe(1)-Se(1) bond length is 1.63 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 6-coordinate geometry to two equivalent Fe(1), two equivalent P(2), and two equivalent Se(1) atoms. There is one shorter (1.93 Å) and one longer (2.50 Å) P(1)-P(2) bond length. There is one shorter (1.95 Å) and one longer (2.35 Å) P(1)-Se(1) bond length. In the second P site, P(2) is bonded in a 6-coordinate geometry to two equivalent Fe(1), two equivalent P(1), and two equivalent Se(1) atoms. There is one shorter (2.32 Å) and one longer (2.67 Å) P(2)-Se(1) bond length. Se(1) is bonded in a 2-coordinate geometry to one Fe(1), two equivalent P(1), and two equivalent P(2) atoms.