data_BiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   5.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   32.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiB2
_chemical_formula_sum   'Bi2 B4'
_cell_volume   102.67
_cell_formula_units_Z   2
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  Bi4  1  0.47  0.73  0.47  1.0
  Bi  Bi5  1  0.47  0.27  0.41  1.0
  B  B0  1  0.84  0.79  0.47  1.0
  B  B1  1  0.09  0.21  0.41  1.0
  B  B2  1  0.09  0.79  0.47  1.0
  B  B3  1  0.84  0.21  0.41  1.0

data_BiB2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.2
_cell_length_b   5.69
_cell_length_c   5.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.3
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BiB2
_chemical_formula_sum   'Bi2 B4'
_cell_volume   102.67
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.27  0.77  0.47  1.0
  B  B1  2  0.21  0.08  0.47  1.0
  B  B2  2  0.21  0.33  0.47  1.0

Bi Bi B B B B
Bi Bi B B B B 0 5 o o o 0 4 o o o 0 3 o + o 1 2 o - o 1 5 o o o 1 4 o o o 2 4 + o o 3 5 - o o 4 5 - + o 