data_Bi2SbSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.95
_cell_length_b   7.95
_cell_length_c   7.95
_cell_angle_alpha   31.73
_cell_angle_beta   31.73
_cell_angle_gamma   31.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi2SbSe
_chemical_formula_sum   'Bi2 Sb1 Se1'
_cell_volume   123.36
_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
  Bi  Bi0  1  0.0  0.0  0.69  1.0
  Bi  Bi1  1  0.0  0.0  0.94  1.0
  Sb  Sb2  1  0.0  0.0  0.31  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Bi2SbSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.53
_cell_length_b   4.35
_cell_length_c   7.95
_cell_angle_alpha   90.0
_cell_angle_beta   108.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Bi2SbSe
_chemical_formula_sum   'Bi4 Sb2 Se2'
_cell_volume   246.72
_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
  Bi  Bi0  2  0.0  0.0  0.06  1.0
  Bi  Bi1  2  0.0  0.0  0.31  1.0
  Sb  Sb2  2  0.0  0.0  0.69  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

Bi Bi Sb Se
Bi Bi Sb Se 0 1 o o o 0 2 o o o 1 3 o o + 1 2 o o + 2 3 o o o 