data_CuAu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.44
_cell_length_b   8.44
_cell_length_c   8.44
_cell_angle_alpha   160.26
_cell_angle_beta   155.06
_cell_angle_gamma   32.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuAu4
_chemical_formula_sum   'Cu1 Au4'
_cell_volume   85.42
_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  Cu4  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.67  1.0
  Au  Au1  1  0.0  0.0  0.03  1.0
  Au  Au2  1  0.0  0.0  0.18  1.0
  Au  Au3  1  0.0  0.0  0.55  1.0

data_CuAu4
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   3.64
_cell_length_c   8.44
_cell_angle_alpha   102.47
_cell_angle_beta   99.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuAu4
_chemical_formula_sum   'Cu1 Au4'
_cell_volume   85.42
_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  Cu0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.33  0.33  0.33  1.0
  Au  Au2  1  0.45  0.45  0.45  1.0
  Au  Au3  1  0.82  0.82  0.82  1.0
  Au  Au4  1  0.97  0.97  0.97  1.0

Cu Au Au Au Au
Cu Au Au Au Au 0 2 o o o 1 4 o o o 2 3 o o o 