data_TiFe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   141.33
_cell_angle_beta   141.33
_cell_angle_gamma   55.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFe4
_chemical_formula_sum   'Ti1 Fe4'
_cell_volume   62.17
_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  Ti4  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.8  0.0  0.4  1.0
  Fe  Fe1  1  0.0  0.0  0.79  1.0
  Fe  Fe2  1  0.0  0.0  0.82  1.0
  Fe  Fe3  1  0.0  0.8  0.4  1.0

data_TiFe4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   117.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiFe4
_chemical_formula_sum   'Ti2 Fe8'
_cell_volume   124.34
_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  2  0.0  0.0  0.0  1.0
  Fe  Fe1  4  0.0  0.4  0.6  1.0
  Fe  Fe2  2  0.29  0.5  0.79  1.0
  Fe  Fe3  2  0.32  0.5  0.82  1.0

Ti Fe Fe Fe Fe
Ti Fe Fe Fe Fe 0 3 o o - 0 2 o o - 1 4 + - o 2 3 o o o 