data_TiB2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   4.36
_cell_length_c   4.36
_cell_angle_alpha   46.11
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiB2Os
_chemical_formula_sum   'Ti1 B2 Os1'
_cell_volume   40.4
_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  0.17  1.0
  B  B0  1  0.47  0.0  0.51  1.0
  B  B1  1  0.0  0.0  0.5  1.0
  Os  Os2  1  0.47  0.0  0.86  1.0

data_TiB2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   3.42
_cell_length_c   4.36
_cell_angle_alpha   113.05
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiB2Os
_chemical_formula_sum   'Ti1 B2 Os1'
_cell_volume   40.4
_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  0.0  0.17  0.17  1.0
  B  B1  1  0.0  0.5  0.5  1.0
  B  B2  1  0.53  0.51  0.51  1.0
  Os  Os3  1  0.53  0.86  0.86  1.0

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