data_[Li4Nd8Ge4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Nd  1.1400  1.8500  1.2765
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2269]
_cell_length_b [17.7207]
_cell_length_c [11.7663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiNd2GeSe5]
_chemical_formula_sum '[Li4 Nd8 Ge4 Se20]'
_cell_volume [881.3399]
_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
[
  Li  Li0  4  0.0000  0.2148  0.0211  1.0
  Nd  Nd1  4  0.0000  0.1205  0.6814  1.0
  Nd  Nd2  4  0.0000  0.1317  0.3045  1.0
  Ge  Ge3  4  0.0000  0.4312  0.4609  1.0
  Se  Se4  4  0.0000  0.0445  0.0675  1.0
  Se  Se5  4  0.0000  0.2921  0.6678  1.0
  Se  Se6  4  0.0000  0.3130  0.3470  1.0
  Se  Se7  4  0.0000  0.3588  0.9983  1.0
  Se  Se8  4  0.0000  0.4999  0.2755  1.0
]