data_MgTi2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   136.11
_cell_angle_beta   136.11
_cell_angle_gamma   63.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi2Si
_chemical_formula_sum   'Mg1 Ti2 Si1'
_cell_volume   65.58
_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  Ti2  1  0.0  0.0  0.39  1.0
  Ti  Ti3  1  0.0  0.93  0.2  1.0
  Si  Si1  1  0.93  0.0  0.2  1.0

data_MgTi2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   3.86
_cell_length_c   5.17
_cell_angle_alpha   111.94
_cell_angle_beta   111.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi2Si
_chemical_formula_sum   'Mg1 Ti2 Si1'
_cell_volume   65.58
_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  0.61  0.0  0.61  1.0
  Ti  Ti2  1  0.74  0.93  0.74  1.0
  Si  Si3  1  0.8  0.0  0.74  1.0

Mg Ti Ti Si
Mg Ti Ti Si 0 3 - o o 0 2 o - o 1 3 - o o 1 2 o - o 2 3 - + o 