data_TiOsAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.77
_cell_length_b   6.59
_cell_length_c   2.84
_cell_angle_alpha   81.3
_cell_angle_beta   74.2
_cell_angle_gamma   24.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiOsAu
_chemical_formula_sum   'Ti1 Os1 Au1'
_cell_volume   49.09
_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  0.68  0.29  0.1  1.0
  Os  Os1  1  0.68  0.29  0.69  1.0
  Au  Au0  1  0.68  0.29  0.7  1.0

data_TiOsAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.37
_cell_length_b   12.75
_cell_length_c   2.84
_cell_angle_alpha   90.0
_cell_angle_beta   126.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiOsAu
_chemical_formula_sum   'Ti2 Os2 Au2'
_cell_volume   98.19
_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  0.29  0.0  0.21  1.0
  Os  Os1  2  0.29  0.0  0.63  1.0
  Au  Au2  2  0.29  0.0  0.62  1.0

Ti Os Au