data_MgTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.18
_cell_length_b   9.18
_cell_length_c   9.18
_cell_angle_alpha   161.6
_cell_angle_beta   150.82
_cell_angle_gamma   34.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi2
_chemical_formula_sum   'Mg2 Ti4'
_cell_volume   119.08
_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  0.0  0.16  0.76  1.0
  Mg  Mg1  1  0.47  0.16  0.01  1.0
  Ti  Ti2  1  0.47  0.84  0.45  1.0
  Ti  Ti3  1  0.47  0.84  0.98  1.0
  Ti  Ti4  1  0.0  0.47  0.78  1.0
  Ti  Ti5  1  0.0  0.47  0.32  1.0

data_MgTi2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.94
_cell_length_b   4.63
_cell_length_c   9.18
_cell_angle_alpha   104.59
_cell_angle_beta   99.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MgTi2
_chemical_formula_sum   'Mg2 Ti4'
_cell_volume   119.08
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.5  0.38  0.11  1.0
  Ti  Ti1  2  0.19  0.08  0.82  1.0
  Ti  Ti2  2  0.19  0.62  0.36  1.0

Mg Mg Ti Ti Ti Ti