data_ZrU2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.42
_cell_length_b   7.74
_cell_length_c   7.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrU2S5
_chemical_formula_sum   'Zr4 U8 S20'
_cell_volume   640.17
_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
  Zr  Zr28  1  0.77  0.8  0.21  1.0
  Zr  Zr29  1  0.06  0.8  0.66  1.0
  Zr  Zr30  1  0.36  0.93  0.59  1.0
  Zr  Zr31  1  0.65  0.93  0.03  1.0
  U  U20  1  0.37  0.88  0.84  1.0
  U  U21  1  0.37  0.73  0.84  1.0
  U  U22  1  0.66  0.88  0.02  1.0
  U  U23  1  0.66  0.73  0.02  1.0
  U  U24  1  0.76  0.01  0.22  1.0
  U  U25  1  0.76  0.86  0.22  1.0
  U  U26  1  0.05  0.01  0.4  1.0
  U  U27  1  0.05  0.86  0.4  1.0
  S  S0  1  0.02  0.8  0.94  1.0
  S  S1  1  0.61  0.93  0.82  1.0
  S  S2  1  0.76  0.32  0.84  1.0
  S  S3  1  0.76  0.55  0.84  1.0
  S  S4  1  0.28  0.8  0.99  1.0
  S  S5  1  0.99  0.8  0.88  1.0
  S  S6  1  0.05  0.32  0.03  1.0
  S  S7  1  0.05  0.55  0.03  1.0
  S  S8  1  0.33  0.93  0.05  1.0
  S  S9  1  0.73  0.8  0.93  1.0
  S  S10  1  0.69  0.93  0.32  1.0
  S  S11  1  0.1  0.8  0.2  1.0
  S  S12  1  0.37  0.19  0.22  1.0
  S  S13  1  0.37  0.42  0.22  1.0
  S  S14  1  0.43  0.93  0.37  1.0
  S  S15  1  0.14  0.93  0.26  1.0
  S  S16  1  0.66  0.19  0.41  1.0
  S  S17  1  0.66  0.42  0.41  1.0
  S  S18  1  0.81  0.8  0.43  1.0
  S  S19  1  0.4  0.93  0.31  1.0

data_ZrU2S5
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.24
_cell_length_b   7.74
_cell_length_c   11.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ZrU2S5
_chemical_formula_sum   'Zr4 U8 S20'
_cell_volume   640.17
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Zr  Zr0  2  0.03  0.93  0.35  1.0
  Zr  Zr1  2  0.41  0.07  0.94  1.0
  U  U2  2  0.22  0.01  0.66  1.0
  U  U3  2  0.22  0.86  0.66  1.0
  U  U4  2  0.4  0.01  0.95  1.0
  U  U5  2  0.4  0.86  0.95  1.0
  S  S6  2  0.2  0.07  0.9  1.0
  S  S7  2  0.22  0.45  0.05  1.0
  S  S8  2  0.22  0.68  0.05  1.0
  S  S9  2  0.26  0.93  0.28  1.0
  S  S10  2  0.31  0.93  0.02  1.0
  S  S11  2  0.32  0.93  0.31  1.0
  S  S12  2  0.37  0.93  0.57  1.0
  S  S13  2  0.41  0.45  0.34  1.0
  S  S14  2  0.41  0.68  0.34  1.0
  S  S15  2  0.43  0.07  0.61  1.0

Zr Zr Zr Zr U U U U U U U U S S S S S S S S S S S S S S S S S S S S
Zr Zr Zr Zr U U U U U U U U S S S S S S S S S S S S S S S S S S S S 0 9 o o o 0 30 o o o 1 11 o o o 1 12 o o o 1 17 - o o 2 4 o o o 2 31 o o o 2 26 o o o 3 6 o o o 3 13 o o - 4 5 o o o 6 7 o o o 6 13 o o - 6 21 o o - 7 21 o o - 8 22 o - o 8 9 o - o 9 22 o o o 9 30 o o o 10 11 o - o 12 17 - o o 12 19 o o + 13 21 o o o 14 15 o o o 15 21 o o o 16 20 o o + 18 19 o o o 22 28 o + o 22 30 o o o 23 27 o o o 24 31 o - o 24 25 o o o 26 31 o o o 28 29 o o o 