data_[U8Ti4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  U  1.3800  1.7500  0.9913
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.2950]
_cell_length_b [12.3849]
_cell_length_c [12.1781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [U2TiS5]
_chemical_formula_sum '[U8 Ti4 S20]'
_cell_volume [798.6210]
_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  8  0.0000  0.1517  0.5654  1
  Ti  Ti1  4  0.0000  0.2072  0.2500  1
  S  S2  8  0.0000  0.0520  0.1251  1
  S  S3  8  0.0000  0.3272  0.0788  1
  S  S4  4  0.0000  0.2745  0.7500  1
]