data_Ba2AlAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81
_cell_length_b   6.81
_cell_length_c   6.81
_cell_angle_alpha   144.55
_cell_angle_beta   134.47
_cell_angle_gamma   58.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AlAs
_chemical_formula_sum   'Ba2 Al1 As1'
_cell_volume   129.27
_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  0.0  0.0  0.62  1.0
  Ba  Ba3  1  0.07  0.0  0.13  1.0
  Al  Al0  1  0.0  0.0  0.61  1.0
  As  As1  1  0.0  0.63  0.33  1.0

data_Ba2AlAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.14
_cell_length_b   5.27
_cell_length_c   6.81
_cell_angle_alpha   112.77
_cell_angle_beta   107.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AlAs
_chemical_formula_sum   'Ba2 Al1 As1'
_cell_volume   129.27
_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  Ba0  1  0.0  0.13  0.06  1.0
  Ba  Ba1  1  0.0  0.62  0.62  1.0
  Al  Al2  1  0.0  0.61  0.61  1.0
  As  As3  1  0.37  0.69  0.69  1.0

Ba Ba Al As