data_[Ba6Li2La4Se12]
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
  La  1.1000  1.9500  1.1720
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.7376]
_cell_length_b [13.4041]
_cell_length_c [7.8328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3Li(LaSe3)2]
_chemical_formula_sum '[Ba6 Li2 La4 Se12]'
_cell_volume [767.3516]
_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  0.1647  0.5000  1.0
  Ba  Ba1  2  0.0000  0.5000  0.5000  1.0
  Li  Li2  2  0.0000  0.0000  0.0000  1.0
  La  La3  4  0.0000  0.3329  0.0000  1.0
  Se  Se4  8  0.2423  0.8325  0.2238  1.0
  Se  Se5  4  0.2395  0.5000  0.2215  1.0
]