data_LaSeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   6.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSeBr2
_chemical_formula_sum   'La1 Se1 Br2'
_cell_volume   111.31
_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  La2  1  0.15  0.15  0.16  1.0
  Se  Se3  1  0.0  0.0  0.3  1.0
  Br  Br0  1  0.15  0.15  0.04  1.0
  Br  Br1  1  0.0  0.0  0.48  1.0

data_LaSeBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   6.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaSeBr2
_chemical_formula_sum   'La2 Se2 Br4'
_cell_volume   222.61
_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  0.15  0.0  0.16  1.0
  Se  Se1  2  0.0  0.0  0.3  1.0
  Br  Br2  2  0.0  0.0  0.48  1.0
  Br  Br3  2  0.15  0.0  0.04  1.0

La Se Br Br
La Se Br Br 0 2 o o o 0 1 o o o 1 3 o o o 
LaSeBr2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two LaSeBr2 clusters. La(1) is bonded in a distorted bent 120 degrees geometry to one Se(1) and one Br(1) atom. The La(1)-Se(1) bond length is 1.26 Å. The La(1)-Br(1) bond length is 0.71 Å. Se(1) is bonded in a distorted bent 120 degrees geometry to one La(1) and one Br(2) atom. The Se(1)-Br(2) bond length is 1.09 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to one La(1) atom. In the second Br site, Br(2) is bonded in a single-bond geometry to one Se(1) atom.