data_AlAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   8.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlAs
_chemical_formula_sum   'Al4 As4'
_cell_volume   158.38
_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  0.36  0.36  0.67  1.0
  Al  Al1  1  0.0  0.73  0.76  1.0
  Al  Al2  1  0.0  0.73  0.53  1.0
  Al  Al3  1  0.36  0.36  0.43  1.0
  As  As4  1  0.0  0.0  0.05  1.0
  As  As5  1  0.0  0.0  0.15  1.0
  As  As6  1  0.36  0.36  0.15  1.0
  As  As7  1  0.0  0.73  0.05  1.0

data_AlAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   8.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlAs
_chemical_formula_sum   'Al4 As4'
_cell_volume   158.38
_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  0.73  0.53  1.0
  Al  Al1  1  0.0  0.73  0.76  1.0
  Al  Al2  1  0.36  0.36  0.43  1.0
  Al  Al3  1  0.36  0.36  0.67  1.0
  As  As4  1  0.0  0.0  0.05  1.0
  As  As5  1  0.0  0.0  0.15  1.0
  As  As6  1  0.0  0.73  0.05  1.0
  As  As7  1  0.36  0.36  0.15  1.0

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