data_KNiIr2
_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   154.09
_cell_angle_beta   127.5
_cell_angle_gamma   59.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNiIr2
_chemical_formula_sum   'K1 Ni1 Ir2'
_cell_volume   72.89
_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  0.24  1.0
  Ni  Ni3  1  0.0  0.64  0.02  1.0
  Ir  Ir0  1  0.0  0.0  0.3  1.0
  Ir  Ir1  1  0.34  0.0  0.14  1.0

data_KNiIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.67
_cell_length_b   5.27
_cell_length_c   5.96
_cell_angle_alpha   116.25
_cell_angle_beta   102.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNiIr2
_chemical_formula_sum   'K1 Ni1 Ir2'
_cell_volume   72.89
_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  0.76  0.76  0.76  1.0
  Ni  Ni1  1  0.98  0.62  0.62  1.0
  Ir  Ir2  1  0.2  0.86  0.2  1.0
  Ir  Ir3  1  0.7  0.7  0.7  1.0

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