data_BiB2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.64
_cell_length_b   7.64
_cell_length_c   7.64
_cell_angle_alpha   24.02
_cell_angle_beta   24.02
_cell_angle_gamma   24.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiB2Se
_chemical_formula_sum   'Bi1 B2 Se1'
_cell_volume   64.98
_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  Bi2  1  0.0  0.0  0.78  1.0
  B  B0  1  0.0  0.0  0.3  1.0
  B  B1  1  0.0  0.0  0.45  1.0
  Se  Se3  1  0.0  0.0  0.11  1.0

data_BiB2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.51
_cell_length_b   3.18
_cell_length_c   7.64
_cell_angle_alpha   90.0
_cell_angle_beta   103.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BiB2Se
_chemical_formula_sum   'Bi2 B4 Se2'
_cell_volume   129.97
_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  0.22  1.0
  B  B1  2  0.0  0.0  0.55  1.0
  B  B2  2  0.0  0.0  0.7  1.0
  Se  Se3  2  0.0  0.0  0.89  1.0

Bi B B Se