data_Mg4Ti3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.19
_cell_length_b   8.19
_cell_length_c   4.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Ti3
_chemical_formula_sum   'Mg8 Ti6'
_cell_volume   284.0
_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  0.93  0.81  0.22  1.0
  Mg  Mg1  1  0.17  0.29  0.66  1.0
  Mg  Mg2  1  0.0  0.73  0.22  1.0
  Mg  Mg3  1  0.67  0.46  0.66  1.0
  Mg  Mg4  1  0.93  0.66  0.22  1.0
  Mg  Mg5  1  0.17  0.44  0.66  1.0
  Mg  Mg6  1  0.43  0.63  0.22  1.0
  Mg  Mg7  1  0.1  0.37  0.66  1.0
  Ti  Ti8  1  0.57  0.59  0.66  1.0
  Ti  Ti9  1  0.53  0.51  0.22  1.0
  Ti  Ti10  1  0.53  0.8  0.22  1.0
  Ti  Ti11  1  0.15  0.21  0.66  1.0
  Ti  Ti12  1  0.94  0.88  0.22  1.0
  Ti  Ti13  1  0.57  0.29  0.66  1.0

data_Mg4Ti3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.88
_cell_length_b   8.19
_cell_length_c   8.19
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Mg4Ti3
_chemical_formula_sum   'Mg8 Ti6'
_cell_volume   284.0
_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  0.22  0.05  0.32  1.0
  Mg  Mg1  2  0.22  0.12  0.39  1.0
  Mg  Mg2  2  0.22  0.12  0.24  1.0
  Mg  Mg3  2  0.22  0.62  0.42  1.0
  Ti  Ti4  2  0.22  0.11  0.16  1.0
  Ti  Ti5  2  0.22  0.52  0.54  1.0
  Ti  Ti6  2  0.22  0.52  0.25  1.0

Mg Mg Mg Mg Mg Mg Mg Mg Ti Ti Ti Ti Ti Ti
Mg Mg Mg Mg Mg Mg Mg Mg Ti Ti Ti Ti Ti Ti 0 12 o o o 1 11 o o o 2 4 - o o 3 13 o o o 3 8 o o o 5 7 o o o 6 10 o o o 6 9 o o o 