data_TiBOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75
_cell_length_b   2.75
_cell_length_c   7.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBOs2
_chemical_formula_sum   'Ti1 B1 Os2'
_cell_volume   52.51
_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  0.51  0.0  0.48  1.0
  B  B0  1  0.0  0.0  0.85  1.0
  Os  Os1  1  0.51  0.0  0.43  1.0
  Os  Os2  1  0.0  0.0  0.59  1.0

data_TiBOs2
_symmetry_space_group_name_H-M   P2
_cell_length_a   2.75
_cell_length_b   7.57
_cell_length_c   2.75
_cell_angle_alpha   90.0
_cell_angle_beta   113.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   TiBOs2
_chemical_formula_sum   'Ti1 B1 Os2'
_cell_volume   52.51
_cell_formula_units_Z   1
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
  Ti  Ti0  1  0.5  0.52  0.0  1.0
  B  B1  1  0.0  0.15  0.0  1.0
  Os  Os2  1  0.0  0.41  0.0  1.0
  Os  Os3  1  0.5  0.57  0.0  1.0

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