data_[Li8Ge4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.7120]
_cell_length_b [6.4392]
_cell_length_c [7.3918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2298]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2GeSe3]
_chemical_formula_sum '[Li8 Ge4 Se12]'
_cell_volume [551.7557]
_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
[
  Li  Li0  8  0.1437  0.3936  0.0899  1
  Ge  Ge1  4  0.0000  0.0965  0.2500  1
  Se  Se2  8  0.1446  0.0300  0.6462  1
  Se  Se3  4  0.0000  0.4648  0.2500  1
]