data_Na2CuAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.51
_cell_length_b   7.51
_cell_length_c   7.51
_cell_angle_alpha   149.86
_cell_angle_beta   149.86
_cell_angle_gamma   43.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CuAu2
_chemical_formula_sum   'Na2 Cu1 Au2'
_cell_volume   106.37
_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
  Na  Na3  1  0.0  0.95  0.49  1.0
  Na  Na4  1  0.95  0.0  0.49  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.3  1.0
  Au  Au1  1  0.0  0.0  0.66  1.0

data_Na2CuAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   7.51
_cell_angle_alpha   90.0
_cell_angle_beta   111.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2CuAu2
_chemical_formula_sum   'Na4 Cu2 Au4'
_cell_volume   212.74
_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
  Na  Na0  4  0.48  0.48  0.46  1.0
  Cu  Cu1  2  0.0  0.0  0.0  1.0
  Au  Au2  2  0.0  0.0  0.34  1.0
  Au  Au3  2  0.0  0.0  0.7  1.0

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