data_SiBi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.12
_cell_length_b   7.12
_cell_length_c   7.12
_cell_angle_alpha   31.53
_cell_angle_beta   31.53
_cell_angle_gamma   31.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiBi2B
_chemical_formula_sum   'Si1 Bi2 B1'
_cell_volume   87.48
_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
  Si  Si3  1  0.0  0.0  0.14  1.0
  Bi  Bi1  1  0.0  0.0  0.31  1.0
  Bi  Bi2  1  0.0  0.0  0.96  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_SiBi2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.7
_cell_length_b   3.87
_cell_length_c   7.12
_cell_angle_alpha   90.0
_cell_angle_beta   108.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SiBi2B
_chemical_formula_sum   'Si2 Bi4 B2'
_cell_volume   174.95
_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
  Si  Si0  2  0.0  0.0  0.86  1.0
  Bi  Bi1  2  0.0  0.0  0.04  1.0
  Bi  Bi2  2  0.0  0.0  0.69  1.0
  B  B3  2  0.0  0.0  0.0  1.0

Si Bi Bi B
Si Bi Bi B 0 3 o o o 0 1 o o o 2 3 o o + 