data_LaP2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92
_cell_length_b   3.92
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaP2Se
_chemical_formula_sum   'La1 P2 Se1'
_cell_volume   86.6
_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
  La  La0  1  0.0  0.0  0.81  1.0
  P  P1  1  0.96  0.96  0.49  1.0
  P  P2  1  0.96  0.96  0.14  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_LaP2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaP2Se
_chemical_formula_sum   'La2 P4 Se2'
_cell_volume   173.2
_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
  La  La0  2  0.0  0.0  0.81  1.0
  P  P1  2  0.46  0.5  0.14  1.0
  P  P2  2  0.46  0.5  0.49  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

La P P Se
La P P Se 0 3 o o + 0 1 - - o 1 2 o o o 2 3 + + o 
LaP2Se crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two LaP2Se clusters. La(1) is bonded in a linear geometry to one P(1) and one Se(1) atom. The La(1)-P(1) bond length is 1.83 Å. The La(1)-Se(1) bond length is 1.04 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a distorted single-bond geometry to one La(1) atom. In the second P site, P(2) is bonded in a single-bond geometry to one Se(1) atom. The P(2)-Se(1) bond length is 0.80 Å. Se(1) is bonded in a linear geometry to one La(1) and one P(2) atom.