data_CdBSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   121.45
_cell_angle_beta   121.45
_cell_angle_gamma   87.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdBSe2
_chemical_formula_sum   'Cd1 B1 Se2'
_cell_volume   77.5
_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
  Cd  Cd1  1  0.0  0.0  0.48  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.36  0.74  1.0
  Se  Se3  1  0.36  0.0  0.74  1.0

data_CdBSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.67
_cell_length_b   6.67
_cell_length_c   4.82
_cell_angle_alpha   90.0
_cell_angle_beta   133.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CdBSe2
_chemical_formula_sum   'Cd2 B2 Se4'
_cell_volume   155.01
_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
  Cd  Cd0  2  0.02  0.5  0.52  1.0
  B  B1  2  0.0  0.0  0.0  1.0
  Se  Se2  4  0.44  0.18  0.62  1.0

Cd B Se Se
Cd B Se Se 0 2 o o o 0 3 o o o 0 1 o o + 0 1 o o o 1 2 o o - 1 2 o - - 1 3 - o - 1 3 o o - 
CdBSe2 crystallizes in the monoclinic Cm space group. Cd(1) is bonded in a distorted water-like geometry to two equivalent B(1) and two equivalent Se(1) atoms. There is one shorter (2.33 Å) and one longer (2.49 Å) Cd(1)-B(1) bond length. Both Cd(1)-Se(1) bond lengths are 1.51 Å. B(1) is bonded in a 6-coordinate geometry to two equivalent Cd(1) and four equivalent Se(1) atoms. There are two shorter (2.60 Å) and two longer (2.67 Å) B(1)-Se(1) bond lengths. Se(1) is bonded in a single-bond geometry to one Cd(1) and two equivalent B(1) atoms.