data_La2BSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   5.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2BSe
_chemical_formula_sum   'La2 B1 Se1'
_cell_volume   105.61
_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  La1  1  0.1  0.1  0.25  1.0
  La  La2  1  0.0  0.0  0.36  1.0
  B  B0  1  0.0  0.0  0.09  1.0
  Se  Se3  1  0.1  0.1  0.25  1.0

data_La2BSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   5.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   La2BSe
_chemical_formula_sum   'La4 B2 Se2'
_cell_volume   211.22
_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  0.36  1.0
  La  La1  2  0.1  0.0  0.25  1.0
  B  B2  2  0.0  0.0  0.09  1.0
  Se  Se3  2  0.1  0.0  0.25  1.0

La2BSe crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two La2BSe clusters. There are two inequivalent La sites. In the first La site, La(1) is bonded in a single-bond geometry to one La(2) and one Se(1) atom. The La(1)-La(2) bond length is 0.90 Å. The La(1)-Se(1) bond length is 0.01 Å. In the second La site, La(2) is bonded in a 2-coordinate geometry to one La(1) and one B(1) atom. The La(2)-B(1) bond length is 1.62 Å. B(1) is bonded in a distorted single-bond geometry to one La(2) and one Se(1) atom. The B(1)-Se(1) bond length is 1.12 Å. Se(1) is bonded in a single-bond geometry to one La(1) and one B(1) atom.