data_Ba2AlAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   4.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AlAs
_chemical_formula_sum   'Ba2 Al1 As1'
_cell_volume   134.35
_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
  Ba  Ba2  1  0.73  0.0  0.26  1.0
  Ba  Ba3  1  0.0  0.73  0.26  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  As  As1  1  0.73  0.73  0.0  1.0

data_Ba2AlAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.71
_cell_length_b   7.71
_cell_length_c   4.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2AlAs
_chemical_formula_sum   'Ba4 Al2 As2'
_cell_volume   268.71
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ba  Ba0  4  0.36  0.36  0.26  1.0
  Al  Al1  2  0.0  0.0  0.0  1.0
  As  As2  2  0.23  0.5  0.0  1.0

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