data_TiFeSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   6.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeSb
_chemical_formula_sum   'Ti1 Fe1 Sb1'
_cell_volume   53.11
_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  0.0  0.0  0.42  1.0
  Fe  Fe0  1  1.0  0.82  0.0  1.0
  Sb  Sb1  1  0.58  0.91  0.93  1.0

data_TiFeSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   6.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeSb
_chemical_formula_sum   'Ti1 Fe1 Sb1'
_cell_volume   53.11
_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  0.42  1.0
  Fe  Fe1  1  1.0  0.82  0.0  1.0
  Sb  Sb2  1  0.58  0.91  0.93  1.0

Ti Fe Sb
Ti Fe Sb 0 2 - - - 0 2 - - o 0 2 o - - 0 2 o - o 0 0 + + o 0 0 o + o 0 0 + o o 0 1 - o o 0 1 - - o 0 1 - - + 1 2 o o - 1 2 + o - 