data_[Na16Ge16S40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ge  2.0100  1.2500  0.7700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [12.8438]
_cell_length_b [12.9520]
_cell_length_c [10.5774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Na2Ge2S5]
_chemical_formula_sum '[Na16 Ge16 S40]'
_cell_volume [1759.5981]
_cell_formula_units_Z [8]
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
[
  Na  Na0  8  0.1489  0.5000  0.0000  1
  Na  Na1  8  0.1639  0.2455  0.2500  1
  Ge  Ge2  8  0.0000  0.2449  0.5804  1
  Ge  Ge3  8  0.1391  0.0470  0.7500  1
  S  S4  16  0.1454  0.1484  0.5777  1
  S  S5  8  0.0000  0.3429  0.0833  1
  S  S6  8  0.2246  0.4529  0.7500  1
  S  S7  4  0.0000  0.0550  0.2500  1
  S  S8  4  0.0000  0.3458  0.7500  1
]