data_ScMn4As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMn4As
_chemical_formula_sum   'Sc1 Mn4 As1'
_cell_volume   79.3
_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  Sc5  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.57  0.57  0.25  1.0
  Mn  Mn2  1  0.57  0.25  0.57  1.0
  Mn  Mn3  1  0.25  0.57  0.57  1.0
  Mn  Mn4  1  0.25  0.25  0.25  1.0
  As  As0  1  0.7  0.7  0.7  1.0

data_ScMn4As
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   11.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScMn4As
_chemical_formula_sum   'Sc3 Mn12 As3'
_cell_volume   237.91
_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  0.21  0.1  0.54  1.0
  Mn  Mn2  3  0.0  0.0  0.75  1.0
  As  As3  3  0.0  0.0  0.3  1.0

Sc Mn Mn Mn Mn As
ScMn4As crystallizes in the trigonal R3m space group. Sc(1) is bonded in a 16-coordinate geometry to four equivalent Mn(2), nine equivalent Mn(1), and three equivalent As(1) atoms. There are three shorter (2.94 Å) and one longer (2.98 Å) Sc(1)-Mn(2) bond length. There are six shorter (2.90 Å) and three longer (3.08 Å) Sc(1)-Mn(1) bond lengths. All Sc(1)-As(1) bond lengths are 2.82 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), two equivalent Mn(1), three equivalent Mn(2), and one As(1) atom. Both Mn(1)-Mn(1) bond lengths are 1.52 Å. There is one shorter (2.63 Å) and two longer (2.86 Å) Mn(1)-Mn(2) bond lengths. The Mn(1)-As(1) bond length is 2.19 Å. In the second Mn site, Mn(2) is bonded in a 16-coordinate geometry to four equivalent Sc(1), nine equivalent Mn(1), and three equivalent As(1) atoms. All Mn(2)-As(1) bond lengths are 3.12 Å. As(1) is bonded in a 3-coordinate geometry to three equivalent Sc(1), three equivalent Mn(1), and three equivalent Mn(2) atoms.