data_ZrHg3(SeBr3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.19
_cell_length_b   7.79
_cell_length_c   13.9
_cell_angle_alpha   90.0
_cell_angle_beta   92.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHg3(SeBr3)2
_chemical_formula_sum   'Zr2 Hg6 Se4 Br12'
_cell_volume   777.86
_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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.76  0.9  0.94  1.0
  Hg  Hg2  1  0.43  0.56  0.31  1.0
  Hg  Hg3  1  0.28  0.24  0.57  1.0
  Hg  Hg4  1  0.18  0.34  0.26  1.0
  Hg  Hg5  1  0.52  0.45  0.63  1.0
  Hg  Hg6  1  0.59  0.9  0.0  1.0
  Hg  Hg7  1  0.35  0.0  0.94  1.0
  Se  Se8  1  0.02  0.22  0.55  1.0
  Se  Se9  1  0.27  0.47  0.61  1.0
  Se  Se10  1  0.68  0.57  0.33  1.0
  Se  Se11  1  0.44  0.33  0.28  1.0
  Br  Br12  1  0.67  0.58  0.83  1.0
  Br  Br13  1  0.63  0.39  0.52  1.0
  Br  Br14  1  0.87  0.51  0.57  1.0
  Br  Br15  1  0.79  0.47  0.0  1.0
  Br  Br16  1  0.91  0.32  0.88  1.0
  Br  Br17  1  0.45  0.14  0.04  1.0
  Br  Br18  1  0.83  0.29  0.31  1.0
  Br  Br19  1  0.26  0.65  0.85  1.0
  Br  Br20  1  0.03  0.22  0.06  1.0
  Br  Br21  1  0.01  0.04  0.79  1.0
  Br  Br22  1  0.07  0.4  0.37  1.0
  Br  Br23  1  0.69  0.75  0.09  1.0

data_ZrHg3(SeBr3)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.19
_cell_length_b   7.79
_cell_length_c   13.9
_cell_angle_alpha   90.0
_cell_angle_beta   92.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHg3(SeBr3)2
_chemical_formula_sum   'Zr2 Hg6 Se4 Br12'
_cell_volume   777.86
_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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.76  0.9  0.94  1.0
  Hg  Hg2  1  0.18  0.34  0.26  1.0
  Hg  Hg3  1  0.28  0.24  0.57  1.0
  Hg  Hg4  1  0.35  0.0  0.94  1.0
  Hg  Hg5  1  0.43  0.56  0.31  1.0
  Hg  Hg6  1  0.52  0.45  0.63  1.0
  Hg  Hg7  1  0.59  0.9  0.0  1.0
  Se  Se8  1  0.02  0.22  0.55  1.0
  Se  Se9  1  0.27  0.47  0.61  1.0
  Se  Se10  1  0.44  0.33  0.28  1.0
  Se  Se11  1  0.68  0.57  0.33  1.0
  Br  Br12  1  0.01  0.04  0.79  1.0
  Br  Br13  1  0.03  0.22  0.06  1.0
  Br  Br14  1  0.07  0.4  0.37  1.0
  Br  Br15  1  0.26  0.65  0.85  1.0
  Br  Br16  1  0.45  0.14  0.04  1.0
  Br  Br17  1  0.63  0.39  0.52  1.0
  Br  Br18  1  0.67  0.58  0.83  1.0
  Br  Br19  1  0.69  0.75  0.09  1.0
  Br  Br20  1  0.79  0.47  0.0  1.0
  Br  Br21  1  0.83  0.29  0.31  1.0
  Br  Br22  1  0.87  0.51  0.57  1.0
  Br  Br23  1  0.91  0.32  0.88  1.0

Zr Zr Hg Hg Hg Hg Hg Hg Se Se Se Se Br Br Br Br Br Br Br Br Br Br Br Br