data_BiB2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   39.64
_cell_angle_beta   39.64
_cell_angle_gamma   39.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiB2Os
_chemical_formula_sum   'Bi1 B2 Os1'
_cell_volume   60.39
_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  0.57  1.0
  B  B0  1  0.0  0.0  0.38  1.0
  B  B1  1  0.0  0.0  0.75  1.0
  Os  Os3  1  0.0  0.0  0.0  1.0

data_BiB2Os
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.44
_cell_length_b   3.72
_cell_length_c   5.48
_cell_angle_alpha   90.0
_cell_angle_beta   113.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BiB2Os
_chemical_formula_sum   'Bi2 B4 Os2'
_cell_volume   120.78
_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  0.43  1.0
  B  B1  2  0.0  0.0  0.25  1.0
  B  B2  2  0.0  0.0  0.62  1.0
  Os  Os3  2  0.0  0.0  0.0  1.0

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