data_KIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59
_cell_length_b   3.59
_cell_length_c   9.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KIr
_chemical_formula_sum   'K2 Ir2'
_cell_volume   128.09
_cell_formula_units_Z   2
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  K2  1  0.8  0.0  0.82  1.0
  K  K3  1  0.0  0.8  0.11  1.0
  Ir  Ir0  1  0.8  0.8  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.0  1.0

data_KIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   9.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KIr
_chemical_formula_sum   'K4 Ir4'
_cell_volume   256.18
_cell_formula_units_Z   4
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  0.11  1.0
  K  K1  2  0.3  0.5  0.82  1.0
  Ir  Ir2  4  0.4  0.4  0.0  1.0

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