data_KMnIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   2.75
_cell_angle_alpha   100.24
_cell_angle_beta   100.24
_cell_angle_gamma   116.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMnIr2
_chemical_formula_sum   'K1 Mn1 Ir2'
_cell_volume   65.38
_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  0.0  1.0
  Mn  Mn3  1  0.8  0.0  0.0  1.0
  Ir  Ir0  1  0.94  0.75  0.3  1.0
  Ir  Ir1  1  0.94  0.25  0.3  1.0

data_KMnIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   5.3
_cell_length_c   5.3
_cell_angle_alpha   116.26
_cell_angle_beta   100.24
_cell_angle_gamma   100.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMnIr2
_chemical_formula_sum   'K1 Mn1 Ir2'
_cell_volume   65.38
_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  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.0  0.8  0.0  1.0
  Ir  Ir2  1  0.3  0.94  0.25  1.0
  Ir  Ir3  1  0.3  0.94  0.75  1.0

K Mn Ir Ir
K Mn Ir Ir 0 1 - o o 0 2 - - o 1 3 o o o 1 2 o - o 