data_Ti4Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.94
_cell_length_b   6.94
_cell_length_c   6.94
_cell_angle_alpha   149.56
_cell_angle_beta   149.56
_cell_angle_gamma   43.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4Fe
_chemical_formula_sum   'Ti4 Fe1'
_cell_volume   85.45
_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  Ti1  1  0.82  0.0  0.22  1.0
  Ti  Ti2  1  0.0  0.0  0.3  1.0
  Ti  Ti3  1  0.0  0.0  0.58  1.0
  Ti  Ti4  1  0.0  0.82  0.22  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_Ti4Fe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   6.94
_cell_angle_alpha   90.0
_cell_angle_beta   111.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti4Fe
_chemical_formula_sum   'Ti8 Fe2'
_cell_volume   170.89
_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  4  0.31  0.09  0.4  1.0
  Ti  Ti1  2  0.08  0.5  0.58  1.0
  Ti  Ti2  2  0.3  0.0  0.3  1.0
  Fe  Fe3  2  0.0  0.0  0.0  1.0

Ti Ti Ti Ti Fe