data_KMgIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   4.89
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMgIr2
_chemical_formula_sum   'K1 Mg1 Ir2'
_cell_volume   70.92
_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  0.45  0.44  0.0  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.44  0.5  1.0
  Ir  Ir1  1  0.45  0.0  0.5  1.0

data_KMgIr2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.9
_cell_length_b   5.0
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   KMgIr2
_chemical_formula_sum   'K1 Mg1 Ir2'
_cell_volume   70.92
_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  0.45  0.0  0.44  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.5  0.44  1.0
  Ir  Ir3  1  0.45  0.5  0.0  1.0

K Mg Ir Ir
K Mg Ir Ir 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 2 o o - 0 2 o o o 0 2 + o - 0 2 + o o 0 0 + o o 0 3 o o - 0 3 o o o 1 3 - o - 1 3 - o o 1 3 o o - 1 3 o o o 1 1 + o o 1 2 o o - 1 2 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 2 + o o 3 3 + o o 
KMgIr2 crystallizes in the monoclinic Pm space group. K(1) is bonded in a 8-coordinate geometry to four equivalent Mg(1) and four equivalent Ir(1) atoms. There are a spread of K(1)-Mg(1) bond distances ranging from 2.53-3.15 Å. There are two shorter (2.82 Å) and two longer (2.96 Å) K(1)-Ir(1) bond lengths. Mg(1) is bonded in a 8-coordinate geometry to four equivalent K(1) and four equivalent Ir(2) atoms. There are two shorter (2.82 Å) and two longer (2.96 Å) Mg(1)-Ir(2) bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 4-coordinate geometry to four equivalent K(1) atoms. In the second Ir site, Ir(2) is bonded in a 4-coordinate geometry to four equivalent Mg(1) atoms.