data_Ba(HoS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.28
_cell_length_b   4.04
_cell_length_c   14.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba(HoS2)2
_chemical_formula_sum   'Ba4 Ho8 S16'
_cell_volume   720.69
_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
  Ba  Ba0  1  0.15  0.01  0.19  1.0
  Ba  Ba1  1  0.29  0.01  0.6  1.0
  Ba  Ba2  1  0.14  0.03  0.33  1.0
  Ba  Ba3  1  0.99  0.03  0.93  1.0
  Ho  Ho4  1  0.44  0.01  0.95  1.0
  Ho  Ho5  1  0.3  0.01  0.84  1.0
  Ho  Ho6  1  0.84  0.03  0.58  1.0
  Ho  Ho7  1  0.98  0.03  0.68  1.0
  Ho  Ho8  1  0.33  0.01  0.78  1.0
  Ho  Ho9  1  0.19  0.01  0.48  1.0
  Ho  Ho10  1  0.95  0.03  0.74  1.0
  Ho  Ho11  1  0.1  0.03  0.04  1.0
  S  S12  1  0.7  0.01  0.9  1.0
  S  S13  1  0.56  0.01  0.36  1.0
  S  S14  1  0.59  0.03  0.63  1.0
  S  S15  1  0.73  0.03  0.16  1.0
  S  S16  1  0.66  0.01  0.32  1.0
  S  S17  1  0.52  0.01  0.94  1.0
  S  S18  1  0.62  0.03  0.2  1.0
  S  S19  1  0.76  0.03  0.59  1.0
  S  S20  1  0.41  0.01  0.37  1.0
  S  S21  1  0.27  0.01  0.42  1.0
  S  S22  1  0.88  0.03  0.15  1.0
  S  S23  1  0.02  0.03  0.11  1.0
  S  S24  1  0.31  0.01  0.11  1.0
  S  S25  1  0.17  0.01  0.15  1.0
  S  S26  1  0.98  0.03  0.42  1.0
  S  S27  1  0.12  0.03  0.37  1.0

data_Ba(HoS2)2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.04
_cell_length_b   12.28
_cell_length_c   14.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ba(HoS2)2
_chemical_formula_sum   'Ba4 Ho8 S16'
_cell_volume   720.69
_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
  Ba  Ba0  2  0.49  0.51  0.43  1.0
  Ba  Ba1  2  0.49  0.65  0.83  1.0
  Ho  Ho2  2  0.49  0.55  0.72  1.0
  Ho  Ho3  2  0.49  0.66  0.08  1.0
  Ho  Ho4  2  0.49  0.69  0.02  1.0
  Ho  Ho5  2  0.49  0.8  0.18  1.0
  S  S6  2  0.49  0.02  0.56  1.0
  S  S7  2  0.49  0.06  0.14  1.0
  S  S8  2  0.49  0.52  0.39  1.0
  S  S9  2  0.49  0.62  0.65  1.0
  S  S10  2  0.49  0.67  0.35  1.0
  S  S11  2  0.49  0.77  0.61  1.0
  S  S12  2  0.49  0.88  0.18  1.0
  S  S13  2  0.49  0.91  0.6  1.0

Ba Ba Ba Ba Ho Ho Ho Ho Ho Ho Ho Ho S S S S S S S S S S S S S S S S