data_[Ba12As8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.4176]
_cell_length_b [12.9067]
_cell_length_c [19.3340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0250]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba3As2]
_chemical_formula_sum '[Ba12 As8]'
_cell_volume [2849.1408]
_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  1  0.0117  0.4801  0.5023  1
  Ba  Ba1  1  0.2196  0.2404  0.4366  1
  Ba  Ba2  1  0.2459  0.7356  0.5006  1
  Ba  Ba3  1  0.2530  0.1121  0.6131  1
  Ba  Ba4  1  0.4506  0.4463  0.5561  1
  Ba  Ba5  1  0.4920  0.0843  0.3924  1
  Ba  Ba6  1  0.5100  0.5791  0.3890  1
  Ba  Ba7  1  0.5469  0.9454  0.5576  1
  Ba  Ba8  1  0.7471  0.6105  0.6102  1
  Ba  Ba9  1  0.7547  0.2357  0.5057  1
  Ba  Ba10  1  0.7778  0.7426  0.4354  1
  Ba  Ba11  1  0.9885  0.9800  0.5058  1
  As  As12  1  0.0311  0.2311  0.5549  1
  As  As13  1  0.2699  0.4900  0.4330  1
  As  As14  1  0.2729  0.9810  0.4700  1
  As  As15  1  0.4773  0.2030  0.5425  1
  As  As16  1  0.5231  0.7024  0.5382  1
  As  As17  1  0.7274  0.4789  0.4681  1
  As  As18  1  0.7308  0.9924  0.4365  1
  As  As19  1  0.9698  0.7291  0.5521  1
]