data_[Ba4Al8As12]
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 [C2/m]
_cell_length_a [23.9239]
_cell_length_b [4.1311]
_cell_length_c [7.1031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0178]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaAl2As3]
_chemical_formula_sum '[Ba4 Al8 As12]'
_cell_volume [683.9800]
_cell_formula_units_Z [4]
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  4  0.1465  0.5000  0.9227  1
  Al  Al1  4  0.0627  0.0000  0.2614  1
  Al  Al2  4  0.2013  0.5000  0.4243  1
  As  As3  4  0.0398  0.0000  0.8983  1
  As  As4  4  0.0988  0.5000  0.4359  1
  As  As5  4  0.2292  0.0000  0.2537  1
]