data_Mn4InBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn4InBr
_chemical_formula_sum   'Mn4 In1 Br1'
_cell_volume   115.23
_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  0.82  0.91  0.82  1.0
  Mn  Mn3  1  0.91  0.82  0.82  1.0
  Mn  Mn4  1  0.91  0.91  0.91  1.0
  Mn  Mn5  1  0.82  0.82  0.91  1.0
  In  In1  1  0.79  0.79  0.79  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Mn4InBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   13.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mn4InBr
_chemical_formula_sum   'Mn12 In3 Br3'
_cell_volume   345.68
_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  0.03  0.06  0.15  1.0
  Mn  Mn1  3  0.0  0.0  0.09  1.0
  In  In2  3  0.0  0.0  0.21  1.0
  Br  Br3  3  0.0  0.0  0.0  1.0

Mn Mn Mn Mn In Br
Mn Mn Mn Mn In Br 0 3 o o o 0 1 o o o 0 2 o o o 0 4 o o o 1 3 o o o 1 2 o o o 1 4 o o o 2 3 o o o 2 5 + + + 3 4 o o o 
InMn3MnBr is diamond structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three InMn3 clusters and three MnBr clusters. In each InMn3 cluster, Mn(1) is bonded in a 3-coordinate geometry to two equivalent Mn(1) and one In(1) atom. Both Mn(1)-Mn(1) bond lengths are 0.50 Å. The Mn(1)-In(1) bond length is 0.77 Å. In(1) is bonded in a 3-coordinate geometry to three equivalent Mn(1) atoms. In each MnBr cluster, Mn(2) is bonded in a single-bond geometry to one Br(1) atom. The Mn(2)-Br(1) bond length is 1.22 Å. Br(1) is bonded in a single-bond geometry to one Mn(2) atom.