data_Na2MoAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   5.74
_cell_angle_alpha   142.23
_cell_angle_beta   127.59
_cell_angle_gamma   66.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2MoAu
_chemical_formula_sum   'Na2 Mo1 Au1'
_cell_volume   90.45
_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  Na2  1  0.0  0.53  0.78  1.0
  Na  Na3  1  0.0  0.0  0.56  1.0
  Mo  Mo1  1  0.0  0.0  0.95  1.0
  Au  Au0  1  0.0  0.53  0.12  1.0

data_Na2MoAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   5.07
_cell_length_c   5.74
_cell_angle_alpha   116.21
_cell_angle_beta   108.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2MoAu
_chemical_formula_sum   'Na2 Mo1 Au1'
_cell_volume   90.45
_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  Na0  1  0.22  0.76  0.76  1.0
  Na  Na1  1  0.44  0.44  0.44  1.0
  Mo  Mo2  1  0.05  0.05  0.05  1.0
  Au  Au3  1  0.88  0.41  0.41  1.0

Na Na Mo Au
Na Na Mo Au 0 2 o + o 0 1 o o o 0 3 o o + 1 3 o o + 1 3 o - o 1 2 o o o 2 3 o o + 