data_Ag2HgI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.04
_cell_length_b   8.04
_cell_length_c   8.04
_cell_angle_alpha   132.05
_cell_angle_beta   132.05
_cell_angle_gamma   70.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ag2HgI4
_chemical_formula_sum   'Ag2 Hg1 I4'
_cell_volume   281.16
_cell_formula_units_Z   1
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
  Ag  Ag0  1  0.0  0.27  0.29  1.0
  Ag  Ag1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.0  0.0  0.58  1.0
  I  I3  1  0.7  0.43  0.87  1.0
  I  I4  1  0.7  0.57  0.71  1.0
  I  I5  1  0.57  0.84  0.29  1.0
  I  I6  1  0.57  0.7  0.29  1.0

data_Ag2HgI4
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.54
_cell_length_b   6.54
_cell_length_c   8.04
_cell_angle_alpha   113.98
_cell_angle_beta   113.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ag2HgI4
_chemical_formula_sum   'Ag2 Hg1 I4'
_cell_volume   281.16
_cell_formula_units_Z   1
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
  Ag  Ag0  1  0.0  0.0  0.0  1.0
  Ag  Ag1  1  0.98  0.27  0.98  1.0
  Hg  Hg2  1  0.42  0.0  0.42  1.0
  I  I3  1  0.41  0.7  0.98  1.0
  I  I4  1  0.55  0.84  0.12  1.0
  I  I5  1  0.56  0.43  0.26  1.0
  I  I6  1  0.86  0.57  0.55  1.0

Ag Ag Hg I I I I