data_Al3As2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.8
_cell_length_b   6.17
_cell_length_c   8.36
_cell_angle_alpha   53.24
_cell_angle_beta   46.64
_cell_angle_gamma   80.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3As2
_chemical_formula_sum   'Al6 As4'
_cell_volume   186.22
_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
  Al  Al0  1  0.22  0.83  0.09  1.0
  Al  Al1  1  0.89  0.66  0.09  1.0
  Al  Al2  1  1.0  0.79  0.44  1.0
  Al  Al3  1  0.67  0.95  0.44  1.0
  Al  Al4  1  0.56  0.25  0.09  1.0
  Al  Al5  1  0.78  0.12  0.06  1.0
  As  As6  1  0.4  0.71  0.41  1.0
  As  As7  1  0.71  0.78  0.41  1.0
  As  As8  1  0.62  0.9  0.07  1.0
  As  As9  1  0.49  0.59  0.07  1.0

data_Al3As2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.37
_cell_length_b   6.17
_cell_length_c   6.8
_cell_angle_alpha   80.12
_cell_angle_beta   66.75
_cell_angle_gamma   64.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3As2
_chemical_formula_sum   'Al6 As4'
_cell_volume   186.22
_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
  Al  Al0  1  0.0  0.78  0.43  1.0
  Al  Al1  1  0.11  0.24  0.99  1.0
  Al  Al2  1  0.22  0.81  0.84  1.0
  Al  Al3  1  0.33  0.61  0.11  1.0
  Al  Al4  1  0.44  0.67  0.64  1.0
  Al  Al5  1  0.78  0.08  0.31  1.0
  As  As6  1  0.29  0.81  0.12  1.0
  As  As7  1  0.38  0.03  0.69  1.0
  As  As8  1  0.51  0.34  0.56  1.0
  As  As9  1  0.6  0.87  0.81  1.0

Al Al Al Al Al Al As As As As
Al Al Al Al Al Al As As As As 0 7 - o o 0 2 - o o 0 9 o o o 0 1 - o o 1 8 o o o 1 5 o + o 1 7 o o o 1 6 o o o 2 7 o o o 2 3 o o o 3 7 o o o 4 5 o o o 4 9 o o o 5 8 o - o 6 8 o o o 8 9 o o o 