data_Ti2BOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.13
_cell_length_b   7.13
_cell_length_c   7.13
_cell_angle_alpha   24.25
_cell_angle_beta   24.25
_cell_angle_gamma   24.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BOs
_chemical_formula_sum   'Ti2 B1 Os1'
_cell_volume   53.71
_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
  Ti  Ti2  1  0.0  0.0  0.52  1.0
  Ti  Ti3  1  0.0  0.0  0.23  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Os  Os1  1  0.0  0.0  0.37  1.0

data_Ti2BOs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.19
_cell_length_b   2.99
_cell_length_c   7.13
_cell_angle_alpha   90.0
_cell_angle_beta   104.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2BOs
_chemical_formula_sum   'Ti4 B2 Os2'
_cell_volume   107.41
_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
  Ti  Ti0  2  0.0  0.0  0.48  1.0
  Ti  Ti1  2  0.0  0.0  0.77  1.0
  B  B2  2  0.0  0.0  0.0  1.0
  Os  Os3  2  0.0  0.0  0.63  1.0

Ti Ti B Os
Ti Ti B Os 0 3 o o o 1 3 o o o 1 2 o o o 