data_[Nd8Th4Cu4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Th  1.3000  1.8000  1.0800
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0270]
_cell_length_b [17.6170]
_cell_length_c [12.6755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Nd2ThCuSe5]
_chemical_formula_sum '[Nd8 Th4 Cu4 Se20]'
_cell_volume [899.2552]
_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
[
  Nd  Nd0  4  0.0000  0.1114  0.3483  1
  Nd  Nd1  4  0.0000  0.1165  0.6948  1
  Th  Th2  4  0.0000  0.1767  0.0263  1
  Cu  Cu3  4  0.0000  0.4483  0.4195  1
  Se  Se4  4  0.0000  0.0145  0.0156  1
  Se  Se5  4  0.0000  0.3027  0.6962  1
  Se  Se6  4  0.0000  0.3151  0.3553  1
  Se  Se7  4  0.0000  0.3436  0.0204  1
  Se  Se8  4  0.0000  0.4939  0.7476  1
]