data_TiFeOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   4.56
_cell_angle_alpha   100.04
_cell_angle_beta   100.04
_cell_angle_gamma   34.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeOs2
_chemical_formula_sum   'Ti1 Fe1 Os2'
_cell_volume   55.02
_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  0.07  0.0  0.29  1.0
  Fe  Fe0  1  0.67  0.0  0.41  1.0
  Os  Os1  1  0.08  0.0  0.48  1.0
  Os  Os2  1  0.46  0.0  0.04  1.0

data_TiFeOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   4.56
_cell_length_c   4.68
_cell_angle_alpha   100.04
_cell_angle_beta   107.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeOs2
_chemical_formula_sum   'Ti1 Fe1 Os2'
_cell_volume   55.02
_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  0.29  0.07  1.0
  Fe  Fe1  1  0.0  0.41  0.67  1.0
  Os  Os2  1  0.0  0.04  0.46  1.0
  Os  Os3  1  0.0  0.48  0.08  1.0

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