data_[Na16Ge16Se24]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.4942]
_cell_length_b [15.0042]
_cell_length_c [7.5673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8901]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2Ge2Se3]
_chemical_formula_sum '[Na16 Ge16 Se24]'
_cell_volume [1608.5029]
_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  0.1711  0.2815  0.7472  1
  Na  Na1  8  0.2279  0.4343  0.2933  1
  Ge  Ge2  8  0.0916  0.1154  0.1428  1
  Ge  Ge3  4  0.0000  0.3037  0.2500  1
  Ge  Ge4  4  0.0000  0.4487  0.7500  1
  Se  Se5  8  0.0877  0.1404  0.4792  1
  Se  Se6  8  0.1097  0.4386  0.5067  1
  Se  Se7  8  0.1300  0.2733  0.0816  1
]