data_MgAl2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   4.16
_cell_length_c   6.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAl2Sn
_chemical_formula_sum   'Mg1 Al2 Sn1'
_cell_volume   83.05
_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  Mg2  1  0.0  0.0  0.09  1.0
  Al  Al0  1  0.0  0.0  0.18  1.0
  Al  Al1  1  0.57  0.08  0.47  1.0
  Sn  Sn3  1  0.57  0.08  0.8  1.0

data_MgAl2Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.16
_cell_length_c   6.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAl2Sn
_chemical_formula_sum   'Mg1 Al2 Sn1'
_cell_volume   83.05
_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  0.09  1.0
  Al  Al1  1  0.0  0.0  0.18  1.0
  Al  Al2  1  0.57  0.08  0.47  1.0
  Sn  Sn3  1  0.57  0.08  0.8  1.0

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