data_MgTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi
_chemical_formula_sum   'Mg2 Ti2'
_cell_volume   93.75
_cell_formula_units_Z   2
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  0.42  0.4  0.46  1.0
  Mg  Mg1  1  0.0  0.8  0.15  1.0
  Ti  Ti2  1  0.0  0.0  0.31  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0

data_MgTi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.62
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi
_chemical_formula_sum   'Mg2 Ti2'
_cell_volume   93.75
_cell_formula_units_Z   2
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  0.15  0.0  0.8  1.0
  Mg  Mg1  1  0.46  0.42  0.4  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.31  0.0  0.0  1.0

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