data_CuAu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   7.22
_cell_angle_alpha   123.86
_cell_angle_beta   123.86
_cell_angle_gamma   32.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuAu4
_chemical_formula_sum   'Cu1 Au4'
_cell_volume   85.16
_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  0.29  0.0  0.22  1.0
  Au  Au1  1  0.8  0.0  0.74  1.0
  Au  Au2  1  0.99  0.0  0.14  1.0
  Au  Au3  1  0.51  0.0  0.67  1.0

data_CuAu4
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   5.2
_cell_length_c   6.11
_cell_angle_alpha   78.91
_cell_angle_beta   76.28
_cell_angle_gamma   73.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuAu4
_chemical_formula_sum   'Cu1 Au4'
_cell_volume   85.16
_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  0.0  0.06  0.74  1.0
  Au  Au2  1  0.0  0.07  0.22  1.0
  Au  Au3  1  0.0  0.84  0.67  1.0
  Au  Au4  1  0.0  0.85  0.14  1.0

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