data_Mn4BiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn4BiIr
_chemical_formula_sum   'Mn4 Bi1 Ir1'
_cell_volume   87.24
_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  0.4  0.4  0.64  1.0
  Mn  Mn3  1  0.4  0.64  0.4  1.0
  Mn  Mn4  1  0.64  0.4  0.4  1.0
  Mn  Mn5  1  0.64  0.64  0.64  1.0
  Bi  Bi0  1  0.28  0.28  0.28  1.0
  Ir  Ir1  1  0.0  0.0  0.0  1.0

data_Mn4BiIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   12.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mn4BiIr
_chemical_formula_sum   'Mn12 Bi3 Ir3'
_cell_volume   261.73
_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  0.08  0.15  0.52  1.0
  Mn  Mn1  3  0.0  0.0  0.36  1.0
  Bi  Bi2  3  0.0  0.0  0.72  1.0
  Ir  Ir3  3  0.0  0.0  0.0  1.0

Mn Mn Mn Mn Bi Ir
Mn4IrBi crystallizes in the trigonal R3m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 2-coordinate geometry to one Mn(2), two equivalent Mn(1), one Ir(1), and two equivalent Bi(1) atoms. The Mn(1)-Mn(2) bond length is 1.99 Å. Both Mn(1)-Mn(1) bond lengths are 1.15 Å. The Mn(1)-Ir(1) bond length is 2.86 Å. There is one shorter (2.54 Å) and one longer (2.73 Å) Mn(1)-Bi(1) bond length. In the second Mn site, Mn(2) is bonded in a 9-coordinate geometry to three equivalent Mn(1), three equivalent Ir(1), and three equivalent Bi(1) atoms. All Mn(2)-Ir(1) bond lengths are 2.90 Å. All Mn(2)-Bi(1) bond lengths are 2.89 Å. Ir(1) is bonded in a 9-coordinate geometry to three equivalent Mn(1), three equivalent Mn(2), and three equivalent Bi(1) atoms. All Ir(1)-Bi(1) bond lengths are 2.95 Å. Bi(1) is bonded in a 12-coordinate geometry to three equivalent Mn(2), six equivalent Mn(1), and three equivalent Ir(1) atoms.