data_KHg2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   3.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHg2Ir
_chemical_formula_sum   'K1 Hg2 Ir1'
_cell_volume   87.0
_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
  K  K3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.0  0.58  0.64  1.0
  Hg  Hg1  1  0.58  0.0  0.64  1.0
  Ir  Ir2  1  0.58  0.58  0.0  1.0

data_KHg2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.29
_cell_length_b   7.29
_cell_length_c   3.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KHg2Ir
_chemical_formula_sum   'K2 Hg4 Ir2'
_cell_volume   174.0
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  K  K0  2  0.0  0.0  0.0  1.0
  Hg  Hg1  4  0.29  0.29  0.64  1.0
  Ir  Ir2  2  0.08  0.5  0.0  1.0

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