data_ScMn4V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMn4V
_chemical_formula_sum   'Sc1 Mn4 V1'
_cell_volume   77.83
_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
  Sc  Sc4  1  0.0  0.0  0.0  1.0
  Mn  Mn0  1  0.54  0.54  0.24  1.0
  Mn  Mn1  1  0.54  0.24  0.54  1.0
  Mn  Mn2  1  0.24  0.54  0.54  1.0
  Mn  Mn3  1  0.24  0.24  0.24  1.0
  V  V5  1  0.69  0.69  0.69  1.0

data_ScMn4V
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   11.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScMn4V
_chemical_formula_sum   'Sc3 Mn12 V3'
_cell_volume   233.48
_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
  Sc  Sc0  3  0.0  0.0  0.0  1.0
  Mn  Mn1  9  0.2  0.1  0.56  1.0
  Mn  Mn2  3  0.0  0.0  0.76  1.0
  V  V3  3  0.0  0.0  0.31  1.0

Sc Mn Mn Mn Mn V
Sc Mn Mn Mn Mn V 0 4 o - o 0 4 - o o 0 4 o o - 0 4 o o o 0 1 - - o 0 1 - o o 0 1 o - o 0 5 - - o 0 5 - o - 0 5 o - - 0 2 - o - 0 2 - o o 0 2 o o - 0 3 o - - 0 3 o - o 0 3 o o - 1 2 o o o 1 3 o o o 1 4 + o o 1 4 o + o 1 4 o o o 1 5 o o - 2 3 o o o 2 4 + o o 2 4 o o + 2 4 o o o 2 5 o - o 3 4 o + o 3 4 o o + 3 4 o o o 3 5 - o o 4 5 - o o 4 5 o - o 4 5 o o - 
ScVMn4 crystallizes in the trigonal R3m space group. Sc(1) is bonded in a 16-coordinate geometry to three equivalent V(1), four equivalent Mn(2), and nine equivalent Mn(1) atoms. All Sc(1)-V(1) bond lengths are 2.79 Å. There is one shorter (2.76 Å) and three longer (3.00 Å) Sc(1)-Mn(2) bond lengths. There are six shorter (2.76 Å) and three longer (3.28 Å) Sc(1)-Mn(1) bond lengths. V(1) is bonded in a 3-coordinate geometry to three equivalent Sc(1), three equivalent Mn(1), and three equivalent Mn(2) atoms. All V(1)-Mn(1) bond lengths are 2.13 Å. All V(1)-Mn(2) bond lengths are 3.14 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 3-coordinate geometry to three equivalent Sc(1), one V(1), two equivalent Mn(1), and three equivalent Mn(2) atoms. Both Mn(1)-Mn(1) bond lengths are 1.47 Å. There is one shorter (2.55 Å) and two longer (2.88 Å) Mn(1)-Mn(2) bond lengths. In the second Mn site, Mn(2) is bonded in a 16-coordinate geometry to four equivalent Sc(1), three equivalent V(1), and nine equivalent Mn(1) atoms.