data_AlAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   5.73
_cell_angle_alpha   116.54
_cell_angle_beta   116.54
_cell_angle_gamma   30.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlAs
_chemical_formula_sum   'Al2 As2'
_cell_volume   74.07
_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  0.11  0.0  0.85  1.0
  Al  Al1  1  0.66  0.0  0.22  1.0
  As  As2  1  0.99  0.0  0.43  1.0
  As  As3  1  0.78  0.0  0.65  1.0

data_AlAs
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.8
_cell_length_b   5.39
_cell_length_c   5.73
_cell_angle_alpha   116.54
_cell_angle_beta   90.0
_cell_angle_gamma   105.06
_symmetry_Int_Tables_number   2
_chemical_formula_structural   AlAs
_chemical_formula_sum   'Al2 As2'
_cell_volume   74.07
_cell_formula_units_Z   2
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  0.0  0.23  0.32  1.0
  As  As1  2  0.0  0.11  0.89  1.0

Al Al As As
Al Al As As 0 3 - o o 1 2 o o o 