data_KHg2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   5.18
_cell_length_c   6.04
_cell_angle_alpha   90.0
_cell_angle_beta   97.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHg2Ir
_chemical_formula_sum   'K1 Hg2 Ir1'
_cell_volume   95.68
_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  0.11  0.59  0.53  1.0
  Hg  Hg1  1  0.19  0.59  0.46  1.0
  Ir  Ir2  1  0.15  0.0  0.99  1.0

data_KHg2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   5.18
_cell_length_c   6.04
_cell_angle_alpha   90.0
_cell_angle_beta   97.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHg2Ir
_chemical_formula_sum   'K1 Hg2 Ir1'
_cell_volume   95.68
_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  K0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.11  0.59  0.53  1.0
  Hg  Hg2  1  0.19  0.59  0.46  1.0
  Ir  Ir3  1  0.15  0.0  0.99  1.0

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