data_ScTaMn4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTaMn4
_chemical_formula_sum   'Sc1 Ta1 Mn4'
_cell_volume   81.47
_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
  Ta  Ta5  1  0.72  0.72  0.72  1.0
  Mn  Mn0  1  0.58  0.58  0.3  1.0
  Mn  Mn1  1  0.58  0.3  0.58  1.0
  Mn  Mn2  1  0.3  0.58  0.58  1.0
  Mn  Mn3  1  0.3  0.3  0.3  1.0

data_ScTaMn4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   11.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScTaMn4
_chemical_formula_sum   'Sc3 Ta3 Mn12'
_cell_volume   244.4
_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
  Ta  Ta1  3  0.0  0.0  0.28  1.0
  Mn  Mn2  9  0.19  0.09  0.51  1.0
  Mn  Mn3  3  0.0  0.0  0.7  1.0

Sc Ta Mn Mn Mn Mn
ScTaMn4 crystallizes in the trigonal R3m space group. Sc(1) is bonded in a 9-coordinate geometry to three equivalent Ta(1), three equivalent Mn(1), and four equivalent Mn(2) atoms. All Sc(1)-Ta(1) bond lengths are 2.88 Å. All Sc(1)-Mn(1) bond lengths are 2.94 Å. There are three shorter (2.84 Å) and one longer (3.59 Å) Sc(1)-Mn(2) bond length. Ta(1) is bonded in a 3-coordinate geometry to three equivalent Sc(1), three equivalent Mn(1), and three equivalent Mn(2) atoms. All Ta(1)-Mn(1) bond lengths are 2.35 Å. All Ta(1)-Mn(2) bond lengths are 2.99 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(2) is bonded in a 16-coordinate geometry to four equivalent Sc(1), three equivalent Ta(1), and nine equivalent Mn(1) atoms. There are three shorter (2.36 Å) and six longer (3.06 Å) Mn(2)-Mn(1) bond lengths. In the second Mn site, Mn(1) is bonded in a 3-coordinate geometry to one Sc(1), one Ta(1), two equivalent Mn(1), and three equivalent Mn(2) atoms. Both Mn(1)-Mn(1) bond lengths are 1.36 Å.