data_TiBOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   146.18
_cell_angle_beta   131.8
_cell_angle_gamma   60.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBOs2
_chemical_formula_sum   'Ti1 B1 Os2'
_cell_volume   50.81
_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  0.45  0.0  0.09  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Os  Os1  1  0.45  0.0  0.28  1.0
  Os  Os2  1  0.0  0.0  0.55  1.0

data_TiBOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   4.07
_cell_length_c   4.98
_cell_angle_alpha   114.1
_cell_angle_beta   106.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBOs2
_chemical_formula_sum   'Ti1 B1 Os2'
_cell_volume   50.81
_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  Ti0  1  0.35  0.91  0.35  1.0
  B  B1  1  1.0  1.0  1.0  1.0
  Os  Os2  1  0.17  0.72  0.17  1.0
  Os  Os3  1  0.45  0.45  0.45  1.0

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