data_CdBSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58
_cell_length_b   6.58
_cell_length_c   5.28
_cell_angle_alpha   106.93
_cell_angle_beta   106.93
_cell_angle_gamma   26.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdBSe2
_chemical_formula_sum   'Cd1 B1 Se2'
_cell_volume   97.97
_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  0.62  0.0  0.52  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.87  0.0  0.46  1.0
  Se  Se3  1  0.37  0.0  0.58  1.0

data_CdBSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   5.28
_cell_length_c   6.58
_cell_angle_alpha   106.93
_cell_angle_beta   103.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdBSe2
_chemical_formula_sum   'Cd1 B1 Se2'
_cell_volume   97.97
_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  Cd0  1  0.0  0.52  0.62  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.46  0.87  1.0
  Se  Se3  1  0.0  0.58  0.37  1.0

Cd B Se Se
Cd B Se Se 0 3 o o o 0 2 o o o 0 1 + o + 1 2 - o - 1 2 - o o 1 1 + - o 1 3 o o o 