data_BaMn4Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMn4Cu
_chemical_formula_sum   'Ba1 Mn4 Cu1'
_cell_volume   115.48
_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
  Ba  Ba0  1  0.8  0.8  0.8  1.0
  Mn  Mn2  1  0.85  0.85  0.88  1.0
  Mn  Mn3  1  0.85  0.88  0.85  1.0
  Mn  Mn4  1  0.88  0.85  0.85  1.0
  Mn  Mn5  1  0.88  0.88  0.88  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0

data_BaMn4Cu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   13.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaMn4Cu
_chemical_formula_sum   'Ba3 Mn12 Cu3'
_cell_volume   346.43
_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
  Ba  Ba0  3  0.0  0.0  0.2  1.0
  Mn  Mn1  9  0.01  0.02  0.14  1.0
  Mn  Mn2  3  0.0  0.0  0.12  1.0
  Cu  Cu3  3  0.0  0.0  -0.0  1.0

Ba Mn Mn Mn Mn Cu
Ba Mn Mn Mn Mn Cu 0 3 o o o 0 2 o o o 0 1 o o o 1 3 o o o 1 2 o o o 1 4 o o o 1 5 + + + 2 3 o o o 2 4 o o o 2 5 + + + 3 4 o o o 3 5 + + + 4 5 + + + 
BaMn4Cu crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 6-coordinate geometry to three equivalent Mn(1) and three equivalent Cu(1) atoms. All Ba(1)-Mn(1) bond lengths are 0.84 Å. All Ba(1)-Cu(1) bond lengths are 3.61 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 2-coordinate geometry to one Ba(1), one Mn(2), and two equivalent Mn(1) atoms. The Mn(1)-Mn(2) bond length is 0.29 Å. Both Mn(1)-Mn(1) bond lengths are 0.17 Å. In the second Mn site, Mn(2) is bonded in a distorted single-bond geometry to three equivalent Mn(1) and one Cu(1) atom. The Mn(2)-Cu(1) bond length is 1.60 Å. Cu(1) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and one Mn(2) atom.