data_[U8Se2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  U  1.3800  1.7500  0.9913
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.0805]
_cell_length_b [7.6459]
_cell_length_c [4.0118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5933]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [U4SeS3]
_chemical_formula_sum '[U8 Se2 S6]'
_cell_volume [338.7838]
_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
[
  U  U0  4  0.0000  0.2621  0.5000  1
  U  U1  4  0.2444  0.5000  0.9985  1
  Se  Se2  2  0.0000  0.0000  0.0000  1
  S  S3  4  0.2500  0.2500  0.5000  1
  S  S4  2  0.0000  0.5000  0.0000  1
]