data_MgTi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   117.44
_cell_angle_beta   117.44
_cell_angle_gamma   117.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi3
_chemical_formula_sum   'Mg1 Ti3'
_cell_volume   72.28
_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  0.4  0.62  0.91  1.0
  Ti  Ti2  1  0.0  0.77  0.91  1.0
  Ti  Ti3  1  0.6  0.62  0.91  1.0

data_MgTi3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   117.44
_cell_angle_beta   99.29
_cell_angle_gamma   99.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi3
_chemical_formula_sum   'Mg1 Ti3'
_cell_volume   72.28
_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  0.91  0.31  0.29  1.0
  Ti  Ti2  1  0.91  0.51  0.29  1.0
  Ti  Ti3  1  0.91  0.91  0.14  1.0

Mg Ti Ti Ti