data_Mg2TiMn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.69
_cell_length_b   4.49
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TiMn
_chemical_formula_sum   'Mg2 Ti1 Mn1'
_cell_volume   65.09
_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  Mg0  1  0.34  0.25  0.41  1.0
  Mg  Mg1  1  0.34  0.25  0.99  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.0  0.0  0.7  1.0

data_Mg2TiMn
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.69
_cell_length_b   4.49
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TiMn
_chemical_formula_sum   'Mg2 Ti1 Mn1'
_cell_volume   65.09
_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  Mg0  1  0.34  0.25  0.41  1.0
  Mg  Mg1  1  0.34  0.25  0.99  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Mn  Mn3  1  0.0  0.0  0.7  1.0

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