data_[U4Pb4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  U  1.3800  1.7500  0.9913
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.4334]
_cell_length_b [5.4690]
_cell_length_c [8.9006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4585]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [UPbSe3]
_chemical_formula_sum '[U4 Pb4 Se12]'
_cell_volume [640.8689]
_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
[
  U  U0  4  0.1341  0.0000  0.9123  1
  Pb  Pb1  4  0.1277  0.5000  0.3866  1
  Se  Se2  4  0.0758  0.0000  0.2022  1
  Se  Se3  4  0.1567  0.5000  0.9397  1
  Se  Se4  4  0.1638  0.0000  0.6057  1
]