data_[Ba4Li12As8]
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 [15.9905]
_cell_length_b [4.4904]
_cell_length_c [7.9575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2454]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaLi3As2]
_chemical_formula_sum '[Ba4 Li12 As8]'
_cell_volume [520.9826]
_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  0.1514  0.0000  0.0827  1.0
  Li  Li1  4  0.0268  0.0000  0.3496  1.0
  Li  Li2  4  0.1023  0.5000  0.6890  1.0
  Li  Li3  4  0.1836  0.5000  0.4518  1.0
  As  As4  4  0.0187  0.5000  0.1706  1.0
  As  As5  4  0.1755  0.0000  0.6583  1.0
]