data_KNb2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52
_cell_length_b   3.52
_cell_length_c   8.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNb2Ir
_chemical_formula_sum   'K1 Nb2 Ir1'
_cell_volume   103.38
_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  K1  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.76  0.76  0.02  1.0
  Nb  Nb3  1  0.76  0.76  0.32  1.0
  Ir  Ir0  1  0.0  0.0  0.17  1.0

data_KNb2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   8.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KNb2Ir
_chemical_formula_sum   'K2 Nb4 Ir2'
_cell_volume   206.77
_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+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  0.0  1.0
  Nb  Nb1  2  0.26  0.5  0.02  1.0
  Nb  Nb2  2  0.26  0.5  0.32  1.0
  Ir  Ir3  2  0.0  0.0  0.17  1.0

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