data_Al5As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   7.2
_cell_angle_alpha   108.08
_cell_angle_beta   108.08
_cell_angle_gamma   30.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al5As
_chemical_formula_sum   'Al5 As1'
_cell_volume   102.81
_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
  Al  Al0  1  0.76  0.0  0.75  1.0
  Al  Al1  1  0.95  0.0  0.5  1.0
  Al  Al2  1  0.16  0.0  0.26  1.0
  Al  Al3  1  0.78  0.0  0.92  1.0
  Al  Al4  1  0.01  0.0  0.71  1.0
  As  As5  1  0.88  0.0  0.47  1.0

data_Al5As
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   5.46
_cell_length_c   7.2
_cell_angle_alpha   108.08
_cell_angle_beta   90.0
_cell_angle_gamma   105.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al5As
_chemical_formula_sum   'Al5 As1'
_cell_volume   102.81
_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
  Al  Al0  1  0.0  0.05  0.5  1.0
  Al  Al1  1  0.0  0.22  0.08  1.0
  Al  Al2  1  0.0  0.24  0.25  1.0
  Al  Al3  1  0.0  0.84  0.74  1.0
  Al  Al4  1  0.0  0.99  0.29  1.0
  As  As5  1  0.0  0.12  0.53  1.0

Al Al Al Al Al As
Al Al Al Al Al As 0 3 o o o 0 4 + o o 1 5 o o o 1 2 + o o 1 4 + o o 2 3 - o - 2 2 + - o 2 5 - o o 4 5 - o o 