data_[U4Ge4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  U  1.3800  1.7500  0.9913
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.6038]
_cell_length_b [4.0191]
_cell_length_c [15.2403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [UGeSe3]
_chemical_formula_sum '[U4 Ge4 Se12]'
_cell_volume [649.5110]
_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  0.1596  0.7500  0.5441  1
  Ge  Ge1  4  0.0652  0.7500  0.1284  1
  Se  Se2  4  0.0036  0.7500  0.3929  1
  Se  Se3  4  0.1738  0.7500  0.9788  1
  Se  Se4  4  0.1929  0.2500  0.1959  1
]