data_MgScTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   5.22
_cell_angle_alpha   100.03
_cell_angle_beta   100.03
_cell_angle_gamma   32.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScTi2
_chemical_formula_sum   'Mg1 Sc1 Ti2'
_cell_volume   79.5
_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
  Sc  Sc1  1  0.71  0.0  0.57  1.0
  Ti  Ti2  1  0.95  0.0  0.77  1.0
  Ti  Ti3  1  0.47  0.0  0.37  1.0

data_MgScTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   5.22
_cell_length_c   5.39
_cell_angle_alpha   100.03
_cell_angle_beta   106.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScTi2
_chemical_formula_sum   'Mg1 Sc1 Ti2'
_cell_volume   79.5
_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
  Sc  Sc1  1  0.0  0.57  0.71  1.0
  Ti  Ti2  1  0.0  0.37  0.47  1.0
  Ti  Ti3  1  0.0  0.77  0.95  1.0

Mg Sc Ti Ti