data_KMoIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.11
_cell_length_b   6.11
_cell_length_c   6.11
_cell_angle_alpha   154.43
_cell_angle_beta   130.44
_cell_angle_gamma   56.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMoIr2
_chemical_formula_sum   'K1 Mo1 Ir2'
_cell_volume   74.47
_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  0.36  1.0
  Mo  Mo3  1  0.0  0.56  0.12  1.0
  Ir  Ir0  1  0.0  0.0  0.74  1.0
  Ir  Ir1  1  0.35  0.0  0.29  1.0

data_KMoIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.7
_cell_length_b   5.12
_cell_length_c   6.11
_cell_angle_alpha   114.78
_cell_angle_beta   102.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMoIr2
_chemical_formula_sum   'K1 Mo1 Ir2'
_cell_volume   74.47
_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  0.36  0.36  1.0
  Mo  Mo1  1  0.44  0.56  0.56  1.0
  Ir  Ir2  1  0.0  0.29  0.94  1.0
  Ir  Ir3  1  0.0  0.74  0.74  1.0

K Mo Ir Ir