data_US3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   3.89
_cell_length_c   27.56
_cell_angle_alpha   90.0
_cell_angle_beta   92.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   US3
_chemical_formula_sum   'U2 S6'
_cell_volume   577.83
_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  1  0.07  0.98  0.24  1.0
  U  U1  1  0.55  0.48  0.15  1.0
  S  S2  1  0.57  0.98  0.22  1.0
  S  S3  1  0.28  0.48  0.3  1.0
  S  S4  1  0.89  0.48  0.3  1.0
  S  S5  1  0.73  0.98  0.09  1.0
  S  S6  1  0.34  0.98  0.09  1.0
  S  S7  1  0.06  0.48  0.17  1.0

U U S S S S S S 0 7 o o o 0 7 o + o 0 4 - o o 0 4 - + o 0 2 - o o 0 2 o o o 0 3 o o o 0 3 o + o 1 6 o - o 1 6 o o o 1 7 o o o 1 7 + o o 1 5 o - o 1 5 o o o 1 2 o - o 1 2 o o o 3 4 - o o 5 6 o o o 
data_US3
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   5.39
_cell_length_b   3.89
_cell_length_c   27.56
_cell_angle_alpha   90.0
_cell_angle_beta   92.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   US3
_chemical_formula_sum   'U2 S6'
_cell_volume   577.83
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y+1/2, -z'
  4  'x, -y+1/2, 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  2  0.24  0.25  0.95  1.0
  S  S1  2  0.03  0.75  0.89  1.0
  S  S2  2  0.25  0.75  0.02  1.0
  S  S3  2  0.42  0.75  0.89  1.0
