data_Al3As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   9.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3As
_chemical_formula_sum   'Al12 As4'
_cell_volume   281.56
_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  0.55  0.51  0.82  1.0
  Al  Al1  1  0.55  0.51  0.0  1.0
  Al  Al2  1  0.45  0.51  0.82  1.0
  Al  Al3  1  0.9  0.0  0.82  1.0
  Al  Al4  1  0.9  0.0  0.0  1.0
  Al  Al5  1  0.45  0.51  0.0  1.0
  Al  Al6  1  0.44  0.18  0.23  1.0
  Al  Al7  1  0.47  0.85  0.41  1.0
  Al  Al8  1  0.56  0.18  0.23  1.0
  Al  Al9  1  0.0  0.69  0.23  1.0
  Al  Al10  1  0.9  0.33  0.41  1.0
  Al  Al11  1  0.34  0.85  0.41  1.0
  As  As12  1  0.0  0.0  0.82  1.0
  As  As13  1  0.0  0.0  0.0  1.0
  As  As14  1  0.9  0.68  0.23  1.0
  As  As15  1  0.0  0.35  0.41  1.0

data_Al3As
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   9.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3As
_chemical_formula_sum   'Al12 As4'
_cell_volume   281.56
_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  0.0  0.69  0.23  1.0
  Al  Al1  1  0.34  0.85  0.41  1.0
  Al  Al2  1  0.44  0.18  0.23  1.0
  Al  Al3  1  0.45  0.51  0.0  1.0
  Al  Al4  1  0.45  0.51  0.82  1.0
  Al  Al5  1  0.47  0.85  0.41  1.0
  Al  Al6  1  0.55  0.51  0.0  1.0
  Al  Al7  1  0.55  0.51  0.82  1.0
  Al  Al8  1  0.56  0.18  0.23  1.0
  Al  Al9  1  0.9  0.0  0.0  1.0
  Al  Al10  1  0.9  0.0  0.82  1.0
  Al  Al11  1  0.9  0.33  0.41  1.0
  As  As12  1  0.0  0.0  0.0  1.0
  As  As13  1  0.0  0.0  0.82  1.0
  As  As14  1  0.0  0.35  0.41  1.0
  As  As15  1  0.9  0.68  0.23  1.0

Al Al Al Al Al Al Al Al Al Al Al Al As As As As
Al Al Al Al Al Al Al Al Al Al Al Al As As As As 0 2 o o o 1 5 o o o 3 12 + o o 4 13 + o o 6 8 o o o 7 11 o o o 9 14 - o o 10 15 + o o 