data_MgSn2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64
_cell_length_b   3.64
_cell_length_c   7.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSn2Au
_chemical_formula_sum   'Mg1 Sn2 Au1'
_cell_volume   93.67
_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  Mg1  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.82  0.82  0.9  1.0
  Sn  Sn3  1  0.82  0.82  0.16  1.0
  Au  Au0  1  0.0  0.0  0.53  1.0

data_MgSn2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   7.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgSn2Au
_chemical_formula_sum   'Mg2 Sn4 Au2'
_cell_volume   187.34
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Sn  Sn1  2  0.32  0.5  0.16  1.0
  Sn  Sn2  2  0.32  0.5  0.9  1.0
  Au  Au3  2  0.0  0.0  0.53  1.0

Mg Sn Sn Au
Mg Sn Sn Au 0 1 - - - 0 2 - - o 0 3 o o - 1 3 + + o 2 3 + + o 