data_[Ti4Cu4Pb8Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Cu  1.9000  1.3500  0.8200
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8414]
_cell_length_b [17.7276]
_cell_length_c [13.1813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [TiCuPb2Se5]
_chemical_formula_sum '[Ti4 Cu4 Pb8 Se20]'
_cell_volume [897.6332]
_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
[
  Ti  Ti0  4  0.0000  0.2060  0.0211  1.0
  Cu  Cu1  4  0.0000  0.4202  0.4552  1.0
  Pb  Pb2  4  0.0000  0.1083  0.2951  1.0
  Pb  Pb3  4  0.0000  0.1095  0.6515  1.0
  Se  Se4  4  0.0000  0.0626  0.0632  1.0
  Se  Se5  4  0.0000  0.2766  0.6598  1.0
  Se  Se6  4  0.0000  0.2945  0.3906  1.0
  Se  Se7  4  0.0000  0.3514  0.9926  1.0
  Se  Se8  4  0.0000  0.4833  0.2948  1.0
]