data_Mg2ScTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.44
_cell_angle_alpha   101.38
_cell_angle_beta   101.38
_cell_angle_gamma   33.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ScTi
_chemical_formula_sum   'Mg2 Sc1 Ti1'
_cell_volume   85.55
_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  0.9  0.0  0.32  1.0
  Mg  Mg1  1  0.76  0.0  0.04  1.0
  Sc  Sc2  1  0.57  0.0  0.54  1.0
  Ti  Ti3  1  0.42  0.0  0.42  1.0

data_Mg2ScTi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   5.38
_cell_length_c   5.44
_cell_angle_alpha   101.38
_cell_angle_beta   90.0
_cell_angle_gamma   106.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ScTi
_chemical_formula_sum   'Mg2 Sc1 Ti1'
_cell_volume   85.55
_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  0.1  0.68  1.0
  Mg  Mg1  1  0.0  0.24  0.96  1.0
  Sc  Sc2  1  0.0  0.43  0.46  1.0
  Ti  Ti3  1  0.0  0.58  0.58  1.0

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