data_Mg2TiSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   2.91
_cell_length_c   8.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TiSi
_chemical_formula_sum   'Mg2 Ti1 Si1'
_cell_volume   72.99
_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  0.11  1.0
  Mg  Mg1  1  0.87  0.0  0.3  1.0
  Ti  Ti3  1  0.87  0.0  0.49  1.0
  Si  Si2  1  0.0  0.0  0.24  1.0

data_Mg2TiSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   2.91
_cell_length_c   8.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TiSi
_chemical_formula_sum   'Mg2 Ti1 Si1'
_cell_volume   72.99
_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  0.11  1.0
  Mg  Mg1  1  0.87  0.0  0.3  1.0
  Ti  Ti2  1  0.87  0.0  0.49  1.0
  Si  Si3  1  0.0  0.0  0.24  1.0

Mg Mg Ti Si