data_KHg2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.49
_cell_length_b   10.49
_cell_length_c   10.49
_cell_angle_alpha   17.38
_cell_angle_beta   17.38
_cell_angle_gamma   17.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHg2Ir
_chemical_formula_sum   'K1 Hg2 Ir1'
_cell_volume   89.92
_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  0.0  0.6  1.0
  Hg  Hg1  1  0.0  0.0  0.4  1.0
  Ir  Ir2  1  0.0  0.0  0.5  1.0

data_KHg2Ir
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   5.49
_cell_length_b   3.17
_cell_length_c   10.49
_cell_angle_alpha   90.0
_cell_angle_beta   100.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   KHg2Ir
_chemical_formula_sum   'K2 Hg4 Ir2'
_cell_volume   179.83
_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, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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  0.0  0.0  0.4  1.0
  Ir  Ir2  2  0.0  0.0  0.5  1.0

K Hg Hg Ir