data_AlSn2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   128.26
_cell_angle_beta   128.26
_cell_angle_gamma   76.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlSn2Au
_chemical_formula_sum   'Al1 Sn2 Au1'
_cell_volume   90.25
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.0  0.32  0.09  1.0
  Sn  Sn3  1  0.32  0.0  0.09  1.0
  Au  Au1  1  0.0  0.0  0.19  1.0

data_AlSn2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.57
_cell_length_b   6.57
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   128.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlSn2Au
_chemical_formula_sum   'Al2 Sn4 Au2'
_cell_volume   180.51
_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
  Al  Al0  2  0.0  0.0  0.0  1.0
  Sn  Sn1  4  0.07  0.16  0.23  1.0
  Au  Au2  2  0.31  0.5  0.81  1.0

Al Sn Sn Au
Al Sn Sn Au 0 3 o o o 0 1 o o o 0 2 o o o 