data_TiReOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   146.12
_cell_angle_beta   128.82
_cell_angle_gamma   62.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiReOs2
_chemical_formula_sum   'Ti1 Re1 Os2'
_cell_volume   59.28
_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  0.0  1.0
  Re  Re2  1  0.0  0.0  0.41  1.0
  Os  Os0  1  0.0  0.23  0.32  1.0
  Os  Os1  1  0.51  0.0  0.09  1.0

data_TiReOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   4.46
_cell_length_c   5.17
_cell_angle_alpha   115.59
_cell_angle_beta   106.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiReOs2
_chemical_formula_sum   'Ti1 Re1 Os2'
_cell_volume   59.28
_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  0.0  0.0  1.0
  Re  Re1  1  0.0  0.41  0.41  1.0
  Os  Os2  1  0.0  0.09  0.58  1.0
  Os  Os3  1  0.77  0.09  0.09  1.0

Ti Re Os Os