data_[Ba8Li4As8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Li  0.9800  1.4500  0.9000
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.0457]
_cell_length_b [4.5741]
_cell_length_c [11.6358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2517]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2LiAs2]
_chemical_formula_sum '[Ba8 Li4 As8]'
_cell_volume [601.4867]
_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  0.0899  0.0000  0.9122  1.0
  Ba  Ba1  4  0.1930  0.5000  0.6478  1.0
  Li  Li2  4  0.0845  0.5000  0.3282  1.0
  As  As3  4  0.0432  0.0000  0.4147  1.0
  As  As4  4  0.1547  0.5000  0.1454  1.0
]