data_KMoIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   10.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMoIr2
_chemical_formula_sum   'K1 Mo1 Ir2'
_cell_volume   70.01
_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  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.06  1.0
  Ir  Ir0  1  0.48  0.0  0.27  1.0
  Ir  Ir1  1  0.48  0.0  0.85  1.0

data_KMoIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   10.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMoIr2
_chemical_formula_sum   'K1 Mo1 Ir2'
_cell_volume   70.01
_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  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.0  0.06  1.0
  Ir  Ir2  1  0.48  0.0  0.27  1.0
  Ir  Ir3  1  0.48  0.0  0.85  1.0

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