data_BaHgS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27
_cell_length_b   14.55
_cell_length_c   7.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHgS2
_chemical_formula_sum   'Ba4 Hg4 S8'
_cell_volume   460.2
_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  0.13  0.07  0.38  1.0
  Ba  Ba1  1  0.13  0.48  0.67  1.0
  Ba  Ba2  1  0.13  0.71  0.06  1.0
  Ba  Ba3  1  0.13  0.84  0.36  1.0
  Hg  Hg4  1  0.0  0.09  0.39  1.0
  Hg  Hg5  1  0.0  0.46  0.69  1.0
  Hg  Hg6  1  0.0  0.12  0.49  1.0
  Hg  Hg7  1  0.0  0.43  0.19  1.0
  S  S8  1  0.13  0.28  0.54  1.0
  S  S9  1  0.13  0.27  0.83  1.0
  S  S10  1  0.0  0.73  0.78  1.0
  S  S11  1  0.0  0.82  0.48  1.0
  S  S12  1  0.0  0.3  0.0  1.0
  S  S13  1  0.0  0.24  0.71  1.0
  S  S14  1  0.0  0.82  0.82  1.0
  S  S15  1  0.0  0.73  0.53  1.0

data_BaHgS2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.27
_cell_length_b   7.41
_cell_length_c   14.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHgS2
_chemical_formula_sum   'Ba4 Hg4 S8'
_cell_volume   460.2
_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  0.87  0.33  0.52  1.0
  Ba  Ba1  1  0.87  0.62  0.93  1.0
  Ba  Ba2  1  0.87  0.64  0.16  1.0
  Ba  Ba3  1  0.87  0.94  0.29  1.0
  Hg  Hg4  1  0.0  0.31  0.54  1.0
  Hg  Hg5  1  0.0  0.81  0.57  1.0
  Hg  Hg6  1  0.0  0.51  0.88  1.0
  Hg  Hg7  1  0.0  0.61  0.91  1.0
  S  S8  1  0.0  0.52  0.18  1.0
  S  S9  1  0.0  0.18  0.18  1.0
  S  S10  1  0.0  1.0  0.7  1.0
  S  S11  1  0.0  0.29  0.76  1.0
  S  S12  1  0.0  0.47  0.27  1.0
  S  S13  1  0.0  0.22  0.27  1.0
  S  S14  1  0.87  0.17  0.73  1.0
  S  S15  1  0.87  0.46  0.72  1.0

Ba Ba Ba Ba Hg Hg Hg Hg S S S S S S S S