data_Mn4CuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn4CuCl
_chemical_formula_sum   'Mn4 Cu1 Cl1'
_cell_volume   80.16
_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  0.57  0.57  0.27  1.0
  Mn  Mn3  1  0.57  0.27  0.57  1.0
  Mn  Mn4  1  0.27  0.57  0.57  1.0
  Mn  Mn5  1  0.27  0.27  0.27  1.0
  Cu  Cu1  1  0.71  0.71  0.71  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Mn4CuCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   11.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mn4CuCl
_chemical_formula_sum   'Mn12 Cu3 Cl3'
_cell_volume   240.49
_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  0.2  0.1  0.53  1.0
  Mn  Mn1  3  0.0  0.0  0.73  1.0
  Cu  Cu2  3  0.0  0.0  0.29  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

Mn Mn Mn Mn Cu Cl
Mn Mn Mn Mn Cu Cl 0 1 o o o 0 2 o o o 0 3 + o o 0 3 o + o 0 3 o o o 0 4 o o - 0 5 + + o 0 5 + o o 0 5 o + o 1 2 o o o 1 3 + o o 1 3 o o + 1 3 o o o 1 4 o - o 1 5 + o + 1 5 + o o 1 5 o o + 2 3 o + o 2 3 o o + 2 3 o o o 2 4 - o o 2 5 o + + 2 5 o + o 2 5 o o + 3 5 o o o 3 5 o o + 3 5 o + o 3 5 + o o 3 4 - o o 3 4 o - o 3 4 o o - 4 5 + + + 4 5 + + o 4 5 + o + 4 5 o + + 
Mn4CuCl crystallizes in the trigonal R3m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 3-coordinate geometry to two equivalent Mn(1), one Cu(1), and three equivalent Cl(1) atoms. Both Mn(1)-Mn(1) bond lengths are 1.47 Å. The Mn(1)-Cu(1) bond length is 2.25 Å. There are two shorter (2.98 Å) and one longer (3.01 Å) Mn(1)-Cl(1) bond length. In the second Mn site, Mn(2) is bonded in a distorted trigonal non-coplanar geometry to four equivalent Cl(1) atoms. There are three shorter (2.89 Å) and one longer (3.21 Å) Mn(2)-Cl(1) bond length. Cu(1) is bonded in a 6-coordinate geometry to three equivalent Mn(1) and three equivalent Cl(1) atoms. All Cu(1)-Cl(1) bond lengths are 2.84 Å. Cl(1) is bonded in a 16-coordinate geometry to four equivalent Mn(2), nine equivalent Mn(1), and three equivalent Cu(1) atoms.