data_Mg2TiFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   3.06
_cell_length_c   7.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TiFe
_chemical_formula_sum   'Mg2 Ti1 Fe1'
_cell_volume   69.31
_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
  Mg  Mg1  1  0.0  0.0  0.06  1.0
  Mg  Mg2  1  0.53  0.53  0.97  1.0
  Ti  Ti3  1  0.0  0.0  0.18  1.0
  Fe  Fe0  1  0.53  0.53  0.31  1.0

data_Mg2TiFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   7.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2TiFe
_chemical_formula_sum   'Mg4 Ti2 Fe2'
_cell_volume   138.62
_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
  Mg  Mg0  2  0.0  0.0  0.06  1.0
  Mg  Mg1  2  0.03  0.5  0.97  1.0
  Ti  Ti2  2  0.0  0.0  0.18  1.0
  Fe  Fe3  2  0.03  0.5  0.31  1.0

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