data_MgTi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   9.6
_cell_length_c   5.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi3
_chemical_formula_sum   'Mg4 Ti12'
_cell_volume   290.17
_cell_formula_units_Z   4
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  0.45  0.2  0.19  1.0
  Mg  Mg1  1  0.07  0.4  0.19  1.0
  Mg  Mg2  1  0.97  0.2  0.8  1.0
  Mg  Mg3  1  0.6  0.4  0.8  1.0
  Ti  Ti4  1  0.41  0.2  0.12  1.0
  Ti  Ti5  1  0.12  0.4  0.13  1.0
  Ti  Ti6  1  0.93  0.2  0.86  1.0
  Ti  Ti7  1  0.64  0.4  0.87  1.0
  Ti  Ti8  1  0.79  0.04  0.29  1.0
  Ti  Ti9  1  0.78  0.56  0.29  1.0
  Ti  Ti10  1  0.27  0.76  0.7  1.0
  Ti  Ti11  1  0.25  0.84  0.7  1.0
  Ti  Ti12  1  0.25  0.56  0.7  1.0
  Ti  Ti13  1  0.27  0.04  0.7  1.0
  Ti  Ti14  1  0.78  0.84  0.29  1.0
  Ti  Ti15  1  0.79  0.76  0.29  1.0

data_MgTi3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.05
_cell_length_b   5.99
_cell_length_c   9.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MgTi3
_chemical_formula_sum   'Mg4 Ti12'
_cell_volume   290.17
_cell_formula_units_Z   4
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  0.07  0.8  0.6  1.0
  Mg  Mg1  2  0.45  0.81  0.4  1.0
  Ti  Ti2  2  0.12  0.87  0.6  1.0
  Ti  Ti3  2  0.25  0.29  0.04  1.0
  Ti  Ti4  2  0.25  0.29  0.76  1.0
  Ti  Ti5  2  0.27  0.3  0.96  1.0
  Ti  Ti6  2  0.27  0.3  0.24  1.0
  Ti  Ti7  2  0.41  0.87  0.4  1.0

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