data_KNaIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   5.87
_cell_angle_alpha   142.12
_cell_angle_beta   142.12
_cell_angle_gamma   54.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNaIr2
_chemical_formula_sum   'K1 Na1 Ir2'
_cell_volume   75.67
_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  0.21  1.0
  Na  Na3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.9  0.0  0.61  1.0
  Ir  Ir1  1  0.0  0.9  0.61  1.0

data_KNaIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   5.87
_cell_angle_alpha   90.0
_cell_angle_beta   117.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KNaIr2
_chemical_formula_sum   'K2 Na2 Ir4'
_cell_volume   151.34
_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  0.21  0.0  0.21  1.0
  Na  Na1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  4  0.15  0.45  0.7  1.0

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