data_MnCuReB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98
_cell_length_b   3.98
_cell_length_c   3.98
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCuReB
_chemical_formula_sum   'Mn1 Cu1 Re1 B1'
_cell_volume   44.57
_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  Mn1  1  0.22  0.22  0.22  1.0
  Cu  Cu3  1  0.41  0.41  0.41  1.0
  Re  Re2  1  0.81  0.81  0.81  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_MnCuReB
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.98
_cell_length_b   3.98
_cell_length_c   9.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnCuReB
_chemical_formula_sum   'Mn3 Cu3 Re3 B3'
_cell_volume   133.72
_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  3  0.0  0.0  0.78  1.0
  Re  Re1  3  0.0  0.0  0.19  1.0
  Cu  Cu2  3  0.0  0.0  0.59  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Mn Cu Re B
Mn Cu Re B 0 3 o o o 0 2 - - o 0 2 - o - 0 2 o - - 0 1 o o o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 - o o 1 2 o - o 1 2 o o - 2 3 + + + 
ReMnCuB is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three ReMnCuB clusters. Re(1) is bonded in a 1-coordinate geometry to one B(1) atom. The Re(1)-B(1) bond length is 1.81 Å. Mn(1) is bonded in a 2-coordinate geometry to one Cu(1) and one B(1) atom. The Mn(1)-Cu(1) bond length is 1.81 Å. The Mn(1)-B(1) bond length is 2.16 Å. Cu(1) is bonded in a distorted single-bond geometry to one Mn(1) atom. B(1) is bonded in a distorted linear geometry to one Re(1) and one Mn(1) atom.