data_Na2AsAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   134.26
_cell_angle_beta   132.96
_cell_angle_gamma   67.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2AsAu
_chemical_formula_sum   'Na2 As1 Au1'
_cell_volume   79.63
_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  0.09  0.0  0.2  1.0
  Na  Na3  1  0.0  0.14  0.25  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.0  0.0  0.46  1.0

data_Na2AsAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.17
_cell_length_b   4.28
_cell_length_c   5.37
_cell_angle_alpha   113.52
_cell_angle_beta   112.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2AsAu
_chemical_formula_sum   'Na2 As1 Au1'
_cell_volume   79.63
_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  0.2  0.12  1.0
  Na  Na1  1  0.86  0.11  0.11  1.0
  As  As2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.0  0.46  0.46  1.0

Na Na As Au
Na Na As Au 0 1 o o o 0 2 o o o 0 3 o o o 1 2 o o o 1 3 o o o 