data_SnHgIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   145.79
_cell_angle_beta   139.02
_cell_angle_gamma   54.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnHgIr
_chemical_formula_sum   'Sn1 Hg1 Ir1'
_cell_volume   59.4
_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  Sn2  1  0.0  0.0  1.0  1.0
  Hg  Hg0  1  0.0  0.0  0.05  1.0
  Ir  Ir1  1  0.0  0.0  0.65  1.0

data_SnHgIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   3.82
_cell_length_c   5.45
_cell_angle_alpha   110.49
_cell_angle_beta   107.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnHgIr
_chemical_formula_sum   'Sn1 Hg1 Ir1'
_cell_volume   59.4
_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  1.0  1.0  1.0
  Hg  Hg1  1  0.0  0.05  0.05  1.0
  Ir  Ir2  1  0.0  0.65  0.65  1.0

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