data_KMn2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   3.41
_cell_length_c   8.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMn2Ir
_chemical_formula_sum   'K1 Mn2 Ir1'
_cell_volume   86.22
_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  K1  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.5  0.71  0.85  1.0
  Mn  Mn3  1  0.5  0.71  0.57  1.0
  Ir  Ir0  1  0.0  0.0  0.21  1.0

data_KMn2Ir
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.41
_cell_length_b   3.0
_cell_length_c   8.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   KMn2Ir
_chemical_formula_sum   'K1 Mn2 Ir1'
_cell_volume   86.22
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.71  0.5  0.57  1.0
  Mn  Mn2  1  0.71  0.5  0.85  1.0
  Ir  Ir3  1  0.0  0.0  0.21  1.0

K Mn Mn Ir
KMn2Ir crystallizes in the monoclinic Pm space group. K(1) is bonded in a 3-coordinate geometry to two equivalent Mn(1) and one Ir(1) atom. Both K(1)-Mn(1) bond lengths are 2.19 Å. The K(1)-Ir(1) bond length is 1.80 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted L-shaped geometry to two equivalent K(1) and one Mn(2) atom. The Mn(1)-Mn(2) bond length is 2.35 Å. In the second Mn site, Mn(2) is bonded in a 7-coordinate geometry to one Mn(1), four equivalent Mn(2), and two equivalent Ir(1) atoms. There are two shorter (3.00 Å) and two longer (3.41 Å) Mn(2)-Mn(2) bond lengths. Both Mn(2)-Ir(1) bond lengths are 3.54 Å. Ir(1) is bonded in a single-bond geometry to one K(1) and two equivalent Mn(2) atoms.