data_[Cs8Ge4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.7378]
_cell_length_b [7.5878]
_cell_length_c [10.6734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.3617]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2GeSe3]
_chemical_formula_sum '[Cs8 Ge4 Se12]'
_cell_volume [973.3817]
_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
[
  Cs  Cs0  4  0.0844  0.5000  0.8646  1.0
  Cs  Cs1  4  0.1956  0.0000  0.3196  1.0
  Ge  Ge2  4  0.1162  0.0000  0.6815  1.0
  Se  Se3  4  0.0000  0.2384  0.5000  1.0
  Se  Se4  4  0.1094  0.0000  0.8946  1.0
  Se  Se5  4  0.2084  0.5000  0.2735  1.0
]