data_[Li4Nd8Zr4Se20]
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
  Zr  1.3300  1.5500  0.8600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0650]
_cell_length_b [17.3054]
_cell_length_c [12.1853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiNd2ZrSe5]
_chemical_formula_sum '[Li4 Nd8 Zr4 Se20]'
_cell_volume [857.1865]
_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  0.4448  0.4532  1.0
  Nd  Nd1  4  0.0000  0.1090  0.6900  1.0
  Nd  Nd2  4  0.0000  0.1302  0.3048  1.0
  Zr  Zr3  4  0.0000  0.1950  0.0141  1.0
  Se  Se4  4  0.0000  0.0504  0.0607  1.0
  Se  Se5  4  0.0000  0.2835  0.6677  1.0
  Se  Se6  4  0.0000  0.3094  0.3562  1.0
  Se  Se7  4  0.0000  0.3565  0.0021  1.0
  Se  Se8  4  0.0000  0.4955  0.7752  1.0
]