data_[Cs4Ge4Se8]
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 [Pnma]
_cell_length_a [9.9966]
_cell_length_b [4.8348]
_cell_length_c [12.9815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsGeSe2]
_chemical_formula_sum '[Cs4 Ge4 Se8]'
_cell_volume [627.4242]
_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  0.1893  0.7500  0.1547  1.0
  Ge  Ge1  4  0.0399  0.2500  0.4085  1.0
  Se  Se2  4  0.0611  0.7500  0.7528  1.0
  Se  Se3  4  0.1383  0.7500  0.4492  1.0
]