data_[Ba24Al8As24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Al  1.6100  1.2500  0.6750
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [20.0946]
_cell_length_b [6.9401]
_cell_length_c [13.4438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ba3AlAs3]
_chemical_formula_sum '[Ba24 Al8 As24]'
_cell_volume [1874.8597]
_cell_formula_units_Z [8]
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  16  0.1758  0.1876  0.3702  1
  Ba  Ba1  8  0.0000  0.1702  0.6524  1
  Al  Al2  8  0.0829  0.0000  0.0000  1
  As  As3  16  0.1565  0.1912  0.1179  1
  As  As4  8  0.0000  0.2032  0.9039  1
]