data_[La8Ge8Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [18.2908]
_cell_length_b [7.4789]
_cell_length_c [7.6096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [La2Ge2Se5]
_chemical_formula_sum '[La8 Ge8 Se20]'
_cell_volume [1040.9482]
_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
[
  La  La0  8  0.1087  0.0122  0.5169  1
  Ge  Ge1  4  0.0000  0.0000  0.9735  1
  Ge  Ge2  4  0.2500  0.5026  0.5841  1
  Se  Se3  8  0.0280  0.7357  0.7406  1
  Se  Se4  8  0.1469  0.1235  0.8902  1
  Se  Se5  4  0.2500  0.6706  0.9830  1
]