data_AlSiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.02
_cell_length_b   6.75
_cell_length_c   2.94
_cell_angle_alpha   82.77
_cell_angle_beta   72.65
_cell_angle_gamma   24.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlSiAu
_chemical_formula_sum   'Al1 Si1 Au1'
_cell_volume   51.48
_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  0.58  0.48  0.12  1.0
  Si  Si2  1  0.58  0.48  0.44  1.0
  Au  Au1  1  0.58  0.48  0.69  1.0

data_AlSiAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.16
_cell_length_b   13.12
_cell_length_c   2.94
_cell_angle_alpha   90.0
_cell_angle_beta   122.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlSiAu
_chemical_formula_sum   'Al2 Si2 Au2'
_cell_volume   102.96
_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  0.12  0.0  0.7  1.0
  Si  Si1  2  0.44  0.0  0.02  1.0
  Au  Au2  2  0.19  0.5  0.27  1.0

Al Si Au
Al Si Au 0 1 o o o 1 2 o o o 