data_AlAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   9.17
_cell_length_c   7.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlAs3
_chemical_formula_sum   'Al4 As12'
_cell_volume   386.71
_cell_formula_units_Z   4
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  0.83  0.88  0.96  1.0
  Al  Al1  1  0.96  0.29  0.75  1.0
  Al  Al2  1  0.61  0.88  0.83  1.0
  Al  Al3  1  0.74  0.29  0.63  1.0
  As  As4  1  0.51  0.88  0.81  1.0
  As  As5  1  0.83  0.29  0.02  1.0
  As  As6  1  0.73  0.88  0.56  1.0
  As  As7  1  0.05  0.29  0.77  1.0
  As  As8  1  0.17  0.22  0.99  1.0
  As  As9  1  0.17  0.95  0.78  1.0
  As  As10  1  0.39  0.54  0.8  1.0
  As  As11  1  0.39  0.63  0.59  1.0
  As  As12  1  0.39  0.95  0.59  1.0
  As  As13  1  0.39  0.22  0.8  1.0
  As  As14  1  0.17  0.63  0.78  1.0
  As  As15  1  0.17  0.54  0.99  1.0

data_AlAs3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.56
_cell_length_b   7.58
_cell_length_c   9.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   AlAs3
_chemical_formula_sum   'Al4 As12'
_cell_volume   386.71
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.04  0.17  0.29  1.0
  Al  Al1  2  0.17  0.96  0.71  1.0
  As  As2  2  0.05  0.23  0.71  1.0
  As  As3  2  0.27  0.98  0.71  1.0
  As  As4  2  0.39  0.2  0.63  1.0
  As  As5  2  0.39  0.2  0.95  1.0
  As  As6  2  0.39  0.99  0.37  1.0
  As  As7  2  0.39  0.99  0.05  1.0

Al Al Al Al As As As As As As As As As As As As