data_[Ba4Li2Os2Se12]
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
  Os  2.2000  1.3000  0.6730
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [7.1044]
_cell_length_b [7.1044]
_cell_length_c [10.0595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Ba2LiOsSe6]
_chemical_formula_sum '[Ba4 Li2 Os2 Se12]'
_cell_volume [507.7338]
_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  0.2500  1
  Li  Li1  2  0.0000  0.0000  0.5000  1
  Os  Os2  2  0.0000  0.0000  0.0000  1
  Se  Se3  8  0.2429  0.2534  0.0000  1
  Se  Se4  4  0.0000  0.0000  0.2480  1
]