data_Mn4IrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn4IrCl
_chemical_formula_sum   'Mn4 Ir1 Cl1'
_cell_volume   80.86
_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
  Mn  Mn2  1  0.29  0.58  0.29  1.0
  Mn  Mn3  1  0.58  0.29  0.29  1.0
  Mn  Mn4  1  0.58  0.58  0.58  1.0
  Mn  Mn5  1  0.29  0.29  0.58  1.0
  Ir  Ir1  1  0.15  0.15  0.15  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Mn4IrCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   11.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mn4IrCl
_chemical_formula_sum   'Mn12 Ir3 Cl3'
_cell_volume   242.59
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Mn  Mn0  9  0.1  0.19  0.62  1.0
  Mn  Mn1  3  0.0  0.0  0.42  1.0
  Ir  Ir2  3  0.0  0.0  0.85  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

Mn Mn Mn Mn Ir Cl
Mn4IrCl crystallizes in the trigonal R3m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 1-coordinate geometry to three equivalent Mn(2) and one Cl(1) atom. There is one shorter (2.45 Å) and two longer (2.99 Å) Mn(1)-Mn(2) bond lengths. The Mn(1)-Cl(1) bond length is 2.07 Å. In the second Mn site, Mn(2) is bonded in a 15-coordinate geometry to nine equivalent Mn(1), three equivalent Ir(1), and three equivalent Cl(1) atoms. All Mn(2)-Ir(1) bond lengths are 3.03 Å. All Mn(2)-Cl(1) bond lengths are 2.99 Å. Ir(1) is bonded in a distorted single-bond geometry to three equivalent Mn(2) and one Cl(1) atom. The Ir(1)-Cl(1) bond length is 1.76 Å. Cl(1) is bonded in a 4-coordinate geometry to three equivalent Mn(1), three equivalent Mn(2), and one Ir(1) atom.