data_[Ta4Cu4Pb8Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  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 [3.8583]
_cell_length_b [18.0776]
_cell_length_c [12.9988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [TaCuPb2Se5]
_chemical_formula_sum '[Ta4 Cu4 Pb8 Se20]'
_cell_volume [906.6442]
_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
[
  Ta  Ta0  4  0.0000  0.1929  0.0185  1.0
  Cu  Cu1  4  0.0000  0.4184  0.4445  1.0
  Pb  Pb2  4  0.0000  0.1085  0.3133  1.0
  Pb  Pb3  4  0.0000  0.1165  0.6630  1.0
  Se  Se4  4  0.0000  0.0571  0.0530  1.0
  Se  Se5  4  0.0000  0.2845  0.6578  1.0
  Se  Se6  4  0.0000  0.2948  0.3809  1.0
  Se  Se7  4  0.0000  0.3465  0.0030  1.0
  Se  Se8  4  0.0000  0.4928  0.2899  1.0
]