data_[Na12Ge4Se16]
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 [Pnma]
_cell_length_a [8.4967]
_cell_length_b [10.2588]
_cell_length_c [10.0270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na3GeSe4]
_chemical_formula_sum '[Na12 Ge4 Se16]'
_cell_volume [874.0149]
_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
[
  Na  Na0  8  0.1152  0.0391  0.2693  1
  Na  Na1  4  0.1493  0.7500  0.0597  1
  Ge  Ge2  4  0.1959  0.7500  0.5161  1
  Se  Se3  8  0.1515  0.0558  0.9672  1
  Se  Se4  4  0.0003  0.7500  0.3473  1
  Se  Se5  4  0.1143  0.7500  0.7412  1
]