data_CuSiAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.32
_cell_length_b   4.32
_cell_length_c   3.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSiAu2
_chemical_formula_sum   'Cu1 Si1 Au2'
_cell_volume   62.99
_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
  Cu  Cu2  1  0.16  0.16  0.0  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.16  0.69  1.0
  Au  Au1  1  0.16  0.0  0.69  1.0

data_CuSiAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.11
_cell_length_b   6.11
_cell_length_c   3.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuSiAu2
_chemical_formula_sum   'Cu2 Si2 Au4'
_cell_volume   125.98
_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
  Si  Si0  2  0.0  0.0  0.0  1.0
  Cu  Cu1  2  0.16  0.0  -0.0  1.0
  Au  Au2  4  0.08  0.08  0.69  1.0

Cu Si Au Au
Cu Si Au Au 0 1 o o o 2 3 o o o 