data_Mg2ScTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   4.44
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ScTi
_chemical_formula_sum   'Mg2 Sc1 Ti1'
_cell_volume   85.41
_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  0.23  1.0
  Mg  Mg1  1  0.53  0.22  0.58  1.0
  Sc  Sc2  1  0.0  0.0  0.25  1.0
  Ti  Ti3  1  0.53  0.22  0.66  1.0

data_Mg2ScTi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.44
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ScTi
_chemical_formula_sum   'Mg2 Sc1 Ti1'
_cell_volume   85.41
_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  0.23  1.0
  Mg  Mg1  1  0.53  0.22  0.58  1.0
  Sc  Sc2  1  0.0  0.0  0.25  1.0
  Ti  Ti3  1  0.53  0.22  0.66  1.0

Mg Mg Sc Ti
Mg Mg Sc Ti 0 2 o o o 1 3 o o o 