data_SrHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.94
_cell_length_b   6.94
_cell_length_c   16.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHg3
_chemical_formula_sum   'Sr6 Hg18'
_cell_volume   683.85
_cell_formula_units_Z   6
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
  Sr  Sr18  1  0.0  0.0  0.1  1.0
  Sr  Sr19  1  0.0  0.0  0.31  1.0
  Sr  Sr20  1  0.47  0.0  0.89  1.0
  Sr  Sr21  1  0.47  0.0  0.73  1.0
  Sr  Sr22  1  0.0  0.0  0.68  1.0
  Sr  Sr23  1  0.0  0.0  0.52  1.0
  Hg  Hg0  1  0.47  0.16  0.1  1.0
  Hg  Hg1  1  0.07  0.92  0.1  1.0
  Hg  Hg2  1  0.87  0.92  0.1  1.0
  Hg  Hg3  1  0.0  0.85  0.31  1.0
  Hg  Hg4  1  0.4  0.08  0.31  1.0
  Hg  Hg5  1  0.6  0.08  0.31  1.0
  Hg  Hg6  1  0.47  0.0  0.9  1.0
  Hg  Hg7  1  0.73  0.0  0.9  1.0
  Hg  Hg8  1  0.2  0.0  0.9  1.0
  Hg  Hg9  1  0.47  0.0  0.31  1.0
  Hg  Hg10  1  0.73  0.0  0.31  1.0
  Hg  Hg11  1  0.2  0.0  0.31  1.0
  Hg  Hg12  1  0.0  0.0  0.51  1.0
  Hg  Hg13  1  0.73  0.01  0.51  1.0
  Hg  Hg14  1  0.27  0.01  0.51  1.0
  Hg  Hg15  1  0.0  0.0  0.11  1.0
  Hg  Hg16  1  0.73  0.01  0.11  1.0
  Hg  Hg17  1  0.27  0.01  0.11  1.0

data_SrHg3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.94
_cell_length_b   6.94
_cell_length_c   16.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHg3
_chemical_formula_sum   'Sr6 Hg18'
_cell_volume   683.85
_cell_formula_units_Z   6
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
  Sr  Sr0  1  0.0  0.0  0.1  1.0
  Sr  Sr1  1  0.0  0.0  0.31  1.0
  Sr  Sr2  1  0.0  0.0  0.52  1.0
  Sr  Sr3  1  0.0  0.0  0.68  1.0
  Sr  Sr4  1  0.47  0.0  0.73  1.0
  Sr  Sr5  1  0.47  0.0  0.89  1.0
  Hg  Hg6  1  0.0  0.0  0.11  1.0
  Hg  Hg7  1  0.0  0.0  0.51  1.0
  Hg  Hg8  1  0.0  0.85  0.31  1.0
  Hg  Hg9  1  0.07  0.92  0.1  1.0
  Hg  Hg10  1  0.2  0.0  0.31  1.0
  Hg  Hg11  1  0.2  0.0  0.9  1.0
  Hg  Hg12  1  0.27  0.01  0.11  1.0
  Hg  Hg13  1  0.27  0.01  0.51  1.0
  Hg  Hg14  1  0.4  0.08  0.31  1.0
  Hg  Hg15  1  0.47  0.0  0.31  1.0
  Hg  Hg16  1  0.47  0.0  0.9  1.0
  Hg  Hg17  1  0.47  0.16  0.1  1.0
  Hg  Hg18  1  0.6  0.08  0.31  1.0
  Hg  Hg19  1  0.73  0.01  0.11  1.0
  Hg  Hg20  1  0.73  0.01  0.51  1.0
  Hg  Hg21  1  0.73  0.0  0.31  1.0
  Hg  Hg22  1  0.73  0.0  0.9  1.0
  Hg  Hg23  1  0.87  0.92  0.1  1.0

Sr Sr Sr Sr Sr Sr Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg