data_TiBOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18
_cell_length_b   7.18
_cell_length_c   7.18
_cell_angle_alpha   23.65
_cell_angle_beta   23.65
_cell_angle_gamma   23.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBOs2
_chemical_formula_sum   'Ti1 B1 Os2'
_cell_volume   52.27
_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  Ti3  1  0.0  0.0  0.46  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Os  Os1  1  0.0  0.0  0.32  1.0
  Os  Os2  1  0.0  0.0  0.6  1.0

data_TiBOs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.1
_cell_length_b   2.94
_cell_length_c   7.18
_cell_angle_alpha   90.0
_cell_angle_beta   103.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiBOs2
_chemical_formula_sum   'Ti2 B2 Os4'
_cell_volume   104.53
_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  0.54  1.0
  B  B1  2  0.0  0.0  0.0  1.0
  Os  Os2  2  0.0  0.0  0.4  1.0
  Os  Os3  2  0.0  0.0  0.68  1.0

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