data_NaAs2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38
_cell_length_b   3.38
_cell_length_c   8.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaAs2Au
_chemical_formula_sum   'Na1 As2 Au1'
_cell_volume   87.02
_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  0.0  0.0  1.0
  As  As0  1  0.96  0.0  0.31  1.0
  As  As1  1  0.96  0.0  0.77  1.0
  Au  Au2  1  0.0  0.0  0.04  1.0

data_NaAs2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   3.38
_cell_length_c   8.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaAs2Au
_chemical_formula_sum   'Na1 As2 Au1'
_cell_volume   87.02
_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  0.0  1.0
  As  As1  1  0.96  0.0  0.31  1.0
  As  As2  1  0.96  0.0  0.77  1.0
  Au  Au3  1  0.0  0.0  0.04  1.0

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