data_Ba(SmS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.36
_cell_length_b   4.15
_cell_length_c   14.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba(SmS2)2
_chemical_formula_sum   'Ba4 Sm8 S16'
_cell_volume   761.63
_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  0.04  0.5  1.0
  Ba  Ba1  1  0.32  0.04  0.8  1.0
  Ba  Ba2  1  0.21  0.11  0.37  1.0
  Ba  Ba3  1  0.03  0.11  0.06  1.0
  Sm  Sm4  1  0.42  0.04  0.89  1.0
  Sm  Sm5  1  0.24  0.04  0.55  1.0
  Sm  Sm6  1  0.94  0.11  0.98  1.0
  Sm  Sm7  1  0.12  0.11  0.32  1.0
  Sm  Sm8  1  0.43  0.04  0.27  1.0
  Sm  Sm9  1  0.25  0.04  0.03  1.0
  Sm  Sm10  1  0.93  0.11  0.59  1.0
  Sm  Sm11  1  0.11  0.11  0.84  1.0
  S  S12  1  0.78  0.04  0.87  1.0
  S  S13  1  0.6  0.04  0.56  1.0
  S  S14  1  0.58  0.11  0.99  1.0
  S  S15  1  0.76  0.11  0.3  1.0
  S  S16  1  0.78  0.04  0.31  1.0
  S  S17  1  0.6  0.04  0.13  1.0
  S  S18  1  0.58  0.11  0.56  1.0
  S  S19  1  0.76  0.11  0.74  1.0
  S  S20  1  0.21  0.04  0.66  1.0
  S  S21  1  0.39  0.04  0.64  1.0
  S  S22  1  0.15  0.11  0.21  1.0
  S  S23  1  0.97  0.11  0.23  1.0
  S  S24  1  0.4  0.04  0.18  1.0
  S  S25  1  0.22  0.04  0.25  1.0
  S  S26  1  0.96  0.11  0.69  1.0
  S  S27  1  0.14  0.11  0.61  1.0

data_Ba(SmS2)2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.15
_cell_length_b   12.36
_cell_length_c   14.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ba(SmS2)2
_chemical_formula_sum   'Ba4 Sm8 S16'
_cell_volume   761.63
_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  0.46  0.47  0.56  1.0
  Ba  Ba1  2  0.46  0.65  0.87  1.0
  Sm  Sm2  2  0.46  0.56  0.61  1.0
  Sm  Sm3  2  0.46  0.57  0.09  1.0
  Sm  Sm4  2  0.46  0.74  0.95  1.0
  Sm  Sm5  2  0.46  0.75  0.34  1.0
  S  S6  2  0.46  0.1  0.37  1.0
  S  S7  2  0.46  0.1  0.94  1.0
  S  S8  2  0.46  0.53  0.73  1.0
  S  S9  2  0.46  0.54  0.32  1.0
  S  S10  2  0.46  0.71  0.71  1.0
  S  S11  2  0.46  0.72  0.25  1.0
  S  S12  2  0.46  0.92  0.19  1.0
  S  S13  2  0.46  0.92  0.63  1.0

Ba Ba Ba Ba Sm Sm Sm Sm Sm Sm Sm Sm S S S S S S S S S S S S S S S S