data_MgTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   9.18
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi
_chemical_formula_sum   'Mg6 Ti6'
_cell_volume   235.06
_cell_formula_units_Z   6
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  0.37  0.24  1.0
  Mg  Mg1  1  0.0  0.36  0.03  1.0
  Mg  Mg2  1  0.44  0.35  0.75  1.0
  Mg  Mg3  1  0.0  0.82  0.66  1.0
  Mg  Mg4  1  0.0  0.81  0.62  1.0
  Mg  Mg5  1  0.44  0.84  0.37  1.0
  Ti  Ti6  1  0.0  0.43  0.06  1.0
  Ti  Ti7  1  0.44  0.27  0.74  1.0
  Ti  Ti8  1  0.44  0.45  0.65  1.0
  Ti  Ti9  1  0.0  0.76  0.69  1.0
  Ti  Ti10  1  0.44  0.73  0.28  1.0
  Ti  Ti11  1  0.44  0.92  0.36  1.0

data_MgTi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.88
_cell_length_b   5.24
_cell_length_c   9.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi
_chemical_formula_sum   'Mg6 Ti6'
_cell_volume   235.06
_cell_formula_units_Z   6
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  0.76  0.63  1.0
  Mg  Mg1  1  0.0  0.97  0.64  1.0
  Mg  Mg2  1  0.0  0.34  0.18  1.0
  Mg  Mg3  1  0.0  0.38  0.19  1.0
  Mg  Mg4  1  0.56  0.25  0.65  1.0
  Mg  Mg5  1  0.56  0.63  0.16  1.0
  Ti  Ti6  1  0.0  0.94  0.57  1.0
  Ti  Ti7  1  0.0  0.31  0.24  1.0
  Ti  Ti8  1  0.56  0.26  0.73  1.0
  Ti  Ti9  1  0.56  0.35  0.55  1.0
  Ti  Ti10  1  0.56  0.64  0.08  1.0
  Ti  Ti11  1  0.56  0.72  0.27  1.0

Mg Mg Mg Mg Mg Mg Ti Ti Ti Ti Ti Ti