data_[Nd8Ti4Cu4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ti  1.5400  1.4000  0.8517
  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 [4.0050]
_cell_length_b [17.4347]
_cell_length_c [11.7788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Nd2TiCuSe5]
_chemical_formula_sum '[Nd8 Ti4 Cu4 Se20]'
_cell_volume [822.4738]
_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  0.1161  0.6951  1.0
  Nd  Nd1  4  0.0000  0.1258  0.3098  1.0
  Ti  Ti2  4  0.0000  0.1884  0.0123  1.0
  Cu  Cu3  4  0.0000  0.4280  0.4478  1.0
  Se  Se4  4  0.0000  0.0492  0.0555  1.0
  Se  Se5  4  0.0000  0.2896  0.6626  1.0
  Se  Se6  4  0.0000  0.3023  0.3598  1.0
  Se  Se7  4  0.0000  0.3477  0.0055  1.0
  Se  Se8  4  0.0000  0.4991  0.7754  1.0
]