data_[Ba6Li8As8]
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 [Immm]
_cell_length_a [4.7435]
_cell_length_b [7.2465]
_cell_length_c [15.7955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba3(LiAs)4]
_chemical_formula_sum '[Ba6 Li8 As8]'
_cell_volume [542.9485]
_cell_formula_units_Z [2]
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  0.0000  0.5000  0.1316  1.0
  Ba  Ba1  2  0.0000  0.0000  0.0000  1.0
  Li  Li2  8  0.0000  0.3059  0.3228  1.0
  As  As3  4  0.0000  0.0000  0.2129  1.0
  As  As4  4  0.0000  0.1734  0.5000  1.0
]