data_TiFe2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.63
_cell_length_b   2.63
_cell_length_c   8.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFe2Os
_chemical_formula_sum   'Ti1 Fe2 Os1'
_cell_volume   54.19
_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
  Fe  Fe0  1  0.5  0.0  0.09  1.0
  Fe  Fe1  1  0.5  0.0  0.27  1.0
  Os  Os2  1  0.0  0.0  0.18  1.0

data_TiFe2Os
_symmetry_space_group_name_H-M   P2
_cell_length_a   2.63
_cell_length_b   8.35
_cell_length_c   2.63
_cell_angle_alpha   90.0
_cell_angle_beta   110.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   TiFe2Os
_chemical_formula_sum   'Ti1 Fe2 Os1'
_cell_volume   54.19
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Fe  Fe1  1  0.5  0.73  0.0  1.0
  Fe  Fe2  1  0.5  0.91  0.0  1.0
  Os  Os3  1  0.0  0.82  0.0  1.0

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