data_AlAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.49
_cell_length_b   7.49
_cell_length_c   3.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   152.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlAs
_chemical_formula_sum   'Al2 As2'
_cell_volume   92.75
_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  0.77  0.46  0.71  1.0
  Al  Al1  1  0.77  0.54  0.9  1.0
  As  As2  1  0.77  0.04  0.71  1.0
  As  As3  1  0.77  0.96  0.9  1.0

data_AlAs
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.53
_cell_length_b   3.61
_cell_length_c   7.49
_cell_angle_alpha   90.0
_cell_angle_beta   103.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   AlAs
_chemical_formula_sum   'Al2 As2'
_cell_volume   92.75
_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  0.46  0.1  0.46  1.0
  As  As1  2  0.04  0.1  0.04  1.0

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