data_[Li3U12Se15]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  U  1.3800  1.7500  0.9913
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9427]
_cell_length_b [3.9427]
_cell_length_c [51.8388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiU4Se5]
_chemical_formula_sum '[Li3 U12 Se15]'
_cell_volume [697.8738]
_cell_formula_units_Z [3]
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
[
  Li  Li0  3  -0.0000  -0.0000  0.5000  1
  U  U1  6  0.0000  0.0000  0.1016  1
  U  U2  6  0.0000  0.0000  0.2994  1
  Se  Se3  6  0.0000  0.0000  0.1974  1
  Se  Se4  6  0.0000  0.0000  0.4011  1
  Se  Se5  3  0.0000  0.0000  0.0000  1
]