data_KYIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   3.92
_cell_length_c   9.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KYIr2
_chemical_formula_sum   'K1 Y1 Ir2'
_cell_volume   107.29
_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  K2  1  0.0  0.0  0.94  1.0
  Y  Y3  1  0.52  0.96  0.68  1.0
  Ir  Ir0  1  0.0  0.0  0.54  1.0
  Ir  Ir1  1  0.52  0.96  0.34  1.0

data_KYIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   3.92
_cell_length_c   9.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KYIr2
_chemical_formula_sum   'K1 Y1 Ir2'
_cell_volume   107.29
_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  0.94  1.0
  Y  Y1  1  0.52  0.96  0.68  1.0
  Ir  Ir2  1  0.0  0.0  0.54  1.0
  Ir  Ir3  1  0.52  0.96  0.34  1.0

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