data_[Li6Sc4U2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Sc  1.3600  1.6000  0.8850
  U  1.3800  1.7500  0.9913
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.5242]
_cell_length_b [11.3010]
_cell_length_c [6.5119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4843]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Sc2US6]
_chemical_formula_sum '[Li6 Sc4 U2 S12]'
_cell_volume [452.6260]
_cell_formula_units_Z [2]
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  4  0.0000  0.1683  0.5000  1
  Li  Li1  2  0.0000  0.5000  0.5000  1
  Sc  Sc2  4  0.0000  0.3335  0.0000  1
  U  U3  2  0.0000  0.0000  0.0000  1
  S  S4  8  0.2461  0.3280  0.7542  1
  S  S5  4  0.2384  0.5000  0.2470  1
]