data_Mn4CuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   4.8
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn4CuSe
_chemical_formula_sum   'Mn4 Cu1 Se1'
_cell_volume   78.25
_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  0.25  0.25  0.54  1.0
  Mn  Mn2  1  0.25  0.54  0.25  1.0
  Mn  Mn3  1  0.54  0.25  0.25  1.0
  Mn  Mn4  1  0.54  0.54  0.54  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Se  Se5  1  0.09  0.09  0.09  1.0

data_Mn4CuSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   11.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mn4CuSe
_chemical_formula_sum   'Mn12 Cu3 Se3'
_cell_volume   234.76
_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  0.1  0.19  0.65  1.0
  Mn  Mn1  3  0.0  0.0  0.46  1.0
  Cu  Cu2  3  0.0  0.0  0.0  1.0
  Se  Se3  3  0.0  0.0  0.91  1.0

Mn Mn Mn Mn Cu Se
Mn Mn Mn Mn Cu Se 0 2 o o o 0 1 o o o 0 3 o o o 0 3 o - o 0 3 - o o 1 2 o o o 1 3 o o o 1 3 o o - 1 3 - o o 2 3 o o o 2 3 o o - 2 3 o - o 3 5 o o + 3 5 o + o 3 5 + o o 3 4 o + + 3 4 + o + 3 4 + + o 4 5 o o o 
Mn4CuSe crystallizes in the trigonal R3m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to two equivalent Mn(1), three equivalent Mn(2), one Cu(1), and one Se(1) atom. Both Mn(1)-Mn(1) bond lengths are 1.39 Å. There is one shorter (2.40 Å) and two longer (2.97 Å) Mn(1)-Mn(2) bond lengths. The Mn(1)-Cu(1) bond length is 1.98 Å. The Mn(1)-Se(1) bond length is 2.18 Å. In the second Mn site, Mn(2) is bonded in a 15-coordinate geometry to nine equivalent Mn(1), three equivalent Cu(1), and three equivalent Se(1) atoms. All Mn(2)-Cu(1) bond lengths are 3.15 Å. All Mn(2)-Se(1) bond lengths are 3.08 Å. Cu(1) is bonded in a single-bond geometry to three equivalent Mn(1), three equivalent Mn(2), and one Se(1) atom. The Cu(1)-Se(1) bond length is 1.09 Å. Se(1) is bonded in a single-bond geometry to three equivalent Mn(1), three equivalent Mn(2), and one Cu(1) atom.