data_Na3AlAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.22
_cell_length_b   8.22
_cell_length_c   8.22
_cell_angle_alpha   130.68
_cell_angle_beta   68.27
_cell_angle_gamma   135.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3AlAs2
_chemical_formula_sum   'Na6 Al2 As4'
_cell_volume   287.55
_cell_formula_units_Z   2
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  Na6  1  0.0  0.0  0.62  1.0
  Na  Na7  1  0.0  0.0  0.54  1.0
  Na  Na8  1  0.32  0.36  0.0  1.0
  Na  Na9  1  0.11  0.56  0.0  1.0
  Na  Na10  1  0.32  0.24  0.08  1.0
  Na  Na11  1  0.11  0.44  0.08  1.0
  Al  Al0  1  0.0  0.8  0.54  1.0
  Al  Al1  1  0.43  0.0  0.54  1.0
  As  As2  1  0.82  0.43  0.0  1.0
  As  As3  1  0.03  0.43  0.08  1.0
  As  As4  1  0.4  0.37  0.0  1.0
  As  As5  1  0.6  0.37  0.08  1.0

data_Na3AlAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.17
_cell_length_b   6.86
_cell_length_c   8.22
_cell_angle_alpha   114.66
_cell_angle_beta   112.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3AlAs2
_chemical_formula_sum   'Na6 Al2 As4'
_cell_volume   287.55
_cell_formula_units_Z   2
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  0.44  0.54  0.54  1.0
  Na  Na1  1  0.54  0.0  0.54  1.0
  Na  Na2  1  0.62  0.0  0.62  1.0
  Na  Na3  1  0.64  0.96  0.96  1.0
  Na  Na4  1  0.65  0.67  0.75  1.0
  Na  Na5  1  0.84  0.08  0.17  1.0
  Al  Al6  1  0.54  0.43  0.97  1.0
  Al  Al7  1  0.74  0.2  0.74  1.0
  As  As8  1  0.57  0.39  0.39  1.0
  As  As9  1  0.63  0.02  0.02  1.0
  As  As10  1  0.65  0.6  0.69  1.0
  As  As11  1  0.71  0.23  0.32  1.0

Na Na Na Na Na Na Al Al As As As As