data_KIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   5.96
_cell_angle_alpha   153.64
_cell_angle_beta   130.09
_cell_angle_gamma   57.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KIr3
_chemical_formula_sum   'K1 Ir3'
_cell_volume   71.53
_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
  Ir  Ir0  1  0.0  0.52  0.25  1.0
  Ir  Ir1  1  0.36  0.0  0.98  1.0
  Ir  Ir2  1  0.0  0.0  0.23  1.0

data_KIr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   5.03
_cell_length_c   5.96
_cell_angle_alpha   114.96
_cell_angle_beta   103.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KIr3
_chemical_formula_sum   'K1 Ir3'
_cell_volume   71.53
_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
  Ir  Ir1  1  0.38  0.02  0.38  1.0
  Ir  Ir2  1  0.75  0.26  0.26  1.0
  Ir  Ir3  1  0.77  0.77  0.77  1.0

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