data_MgTi5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48
_cell_length_b   6.48
_cell_length_c   4.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   142.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi5
_chemical_formula_sum   'Mg1 Ti5'
_cell_volume   106.69
_cell_formula_units_Z   1
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  0.0  0.0  1.0
  Ti  Ti1  1  0.09  0.98  0.08  1.0
  Ti  Ti2  1  0.09  0.9  0.0  1.0
  Ti  Ti3  1  0.09  0.0  0.08  1.0
  Ti  Ti4  1  0.09  0.1  0.0  1.0
  Ti  Ti5  1  0.09  0.02  0.08  1.0

data_MgTi5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.16
_cell_length_b   4.18
_cell_length_c   6.48
_cell_angle_alpha   108.84
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi5
_chemical_formula_sum   'Mg1 Ti5'
_cell_volume   106.69
_cell_formula_units_Z   1
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  0.0  0.0  1.0
  Ti  Ti1  1  -0.0  0.9  1.0  1.0
  Ti  Ti2  1  0.0  0.1  0.19  1.0
  Ti  Ti3  1  0.08  0.0  0.09  1.0
  Ti  Ti4  1  0.08  0.02  0.12  1.0
  Ti  Ti5  1  0.08  0.98  0.07  1.0

Mg Ti Ti Ti Ti Ti