data_Al2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   2.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2As
_chemical_formula_sum   'Al2 As1'
_cell_volume   55.5
_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  0.33  0.35  0.47  1.0
  Al  Al1  1  0.0  0.7  0.47  1.0
  As  As2  1  0.0  0.0  0.0  1.0

data_Al2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   4.67
_cell_length_c   4.67
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2As
_chemical_formula_sum   'Al2 As1'
_cell_volume   55.5
_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  0.47  -0.0  0.7  1.0
  Al  Al1  1  0.47  0.33  0.35  1.0
  As  As2  1  0.0  0.0  0.0  1.0

Al Al As
Al Al As 0 2 o o o 0 2 o o + 1 2 o + o 1 2 o + + 