data_NaAs2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   5.3
_cell_angle_alpha   133.12
_cell_angle_beta   133.12
_cell_angle_gamma   68.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaAs2Au
_chemical_formula_sum   'Na1 As2 Au1'
_cell_volume   77.7
_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  0.11  0.0  0.19  1.0
  As  As1  1  0.0  0.0  0.38  1.0
  Au  Au2  1  0.0  0.11  0.19  1.0

data_NaAs2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.21
_cell_length_b   4.21
_cell_length_c   5.3
_cell_angle_alpha   113.44
_cell_angle_beta   113.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaAs2Au
_chemical_formula_sum   'Na1 As2 Au1'
_cell_volume   77.7
_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  0.62  0.0  0.62  1.0
  As  As2  1  0.81  0.0  0.92  1.0
  Au  Au3  1  0.92  0.11  0.92  1.0

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