data_KTiIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   6.12
_cell_angle_alpha   153.54
_cell_angle_beta   129.57
_cell_angle_gamma   57.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTiIr2
_chemical_formula_sum   'K1 Ti1 Ir2'
_cell_volume   78.38
_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  K2  1  0.0  0.0  0.37  1.0
  Ti  Ti3  1  0.0  0.61  0.23  1.0
  Ir  Ir0  1  0.0  0.0  0.63  1.0
  Ir  Ir1  1  0.4  0.0  0.2  1.0

data_KTiIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   5.22
_cell_length_c   6.12
_cell_angle_alpha   115.22
_cell_angle_beta   103.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTiIr2
_chemical_formula_sum   'K1 Ti1 Ir2'
_cell_volume   78.38
_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  K0  1  0.63  0.63  0.63  1.0
  Ti  Ti1  1  0.77  0.38  0.38  1.0
  Ir  Ir2  1  0.2  0.8  0.2  1.0
  Ir  Ir3  1  0.37  0.37  0.37  1.0

K Ti Ir Ir