data_MgTiSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.26
_cell_length_b   4.11
_cell_length_c   6.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiSn2
_chemical_formula_sum   'Mg1 Ti1 Sn2'
_cell_volume   86.12
_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  Ti3  1  0.95  0.0  0.22  1.0
  Sn  Sn1  1  0.6  0.05  0.69  1.0
  Sn  Sn2  1  0.56  0.05  0.74  1.0

data_MgTiSn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   4.11
_cell_length_c   6.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiSn2
_chemical_formula_sum   'Mg1 Ti1 Sn2'
_cell_volume   86.12
_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  0.95  0.0  0.22  1.0
  Sn  Sn2  1  0.56  0.05  0.74  1.0
  Sn  Sn3  1  0.6  0.05  0.69  1.0

Mg Ti Sn Sn
Mg Ti Sn Sn 0 1 - o o 2 3 o o o 