data_SnHg2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   5.55
_cell_length_c   4.72
_cell_angle_alpha   90.0
_cell_angle_beta   93.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnHg2Ir
_chemical_formula_sum   'Sn1 Hg2 Ir1'
_cell_volume   83.97
_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
  Sn  Sn3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.74  0.78  0.19  1.0
  Hg  Hg1  1  0.15  0.78  0.52  1.0
  Ir  Ir2  1  0.45  0.0  0.35  1.0

data_SnHg2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   4.72
_cell_length_c   5.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnHg2Ir
_chemical_formula_sum   'Sn1 Hg2 Ir1'
_cell_volume   83.97
_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
  Sn  Sn0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.26  0.81  0.22  1.0
  Hg  Hg2  1  0.85  0.48  0.22  1.0
  Ir  Ir3  1  0.55  0.65  0.0  1.0

Sn Hg Hg Ir
Sn Hg Hg Ir 0 1 - - o 0 3 o o o 1 3 o + o 1 2 + o o 2 3 o + o 