data_Na2MgAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49
_cell_length_b   3.64
_cell_length_c   8.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2MgAu
_chemical_formula_sum   'Na2 Mg1 Au1'
_cell_volume   104.29
_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  0.74  0.82  0.27  1.0
  Na  Na3  1  0.0  0.0  0.75  1.0
  Mg  Mg1  1  0.0  0.0  0.6  1.0
  Au  Au0  1  0.74  0.82  0.72  1.0

data_Na2MgAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   3.64
_cell_length_c   8.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2MgAu
_chemical_formula_sum   'Na2 Mg1 Au1'
_cell_volume   104.29
_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  0.0  0.0  0.75  1.0
  Na  Na1  1  0.74  0.82  0.27  1.0
  Mg  Mg2  1  0.0  0.0  0.6  1.0
  Au  Au3  1  0.74  0.82  0.72  1.0

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