data_Ti2AlOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   143.13
_cell_angle_beta   129.4
_cell_angle_gamma   64.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AlOs
_chemical_formula_sum   'Ti2 Al1 Os1'
_cell_volume   61.71
_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  0.62  0.0  0.35  1.0
  Ti  Ti3  1  0.0  0.19  0.99  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Os  Os1  1  0.0  0.0  0.34  1.0

data_Ti2AlOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   4.38
_cell_length_c   5.13
_cell_angle_alpha   115.3
_cell_angle_beta   108.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AlOs
_chemical_formula_sum   'Ti2 Al1 Os1'
_cell_volume   61.71
_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  Ti0  1  0.0  0.35  0.73  1.0
  Ti  Ti1  1  0.81  0.8  0.8  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.0  0.34  0.34  1.0

Ti Ti Al Os