data_NaScMn4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaScMn4
_chemical_formula_sum   'Na1 Sc1 Mn4'
_cell_volume   106.94
_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
  Na  Na4  1  0.0  0.0  0.0  1.0
  Sc  Sc5  1  0.88  0.88  0.88  1.0
  Mn  Mn0  1  0.84  0.84  0.69  1.0
  Mn  Mn1  1  0.84  0.69  0.84  1.0
  Mn  Mn2  1  0.69  0.84  0.84  1.0
  Mn  Mn3  1  0.69  0.69  0.69  1.0

data_NaScMn4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   13.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaScMn4
_chemical_formula_sum   'Na3 Sc3 Mn12'
_cell_volume   320.82
_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
  Na  Na0  3  0.0  0.0  0.0  1.0
  Sc  Sc1  3  0.0  0.0  0.12  1.0
  Mn  Mn2  9  0.1  0.05  0.21  1.0
  Mn  Mn3  3  0.0  0.0  0.31  1.0

Na Sc Mn Mn Mn Mn
Na Sc Mn Mn Mn Mn 0 1 - - - 1 4 o o o 1 3 o o o 1 2 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
NaScMn4 crystallizes in the trigonal R3m space group. Na(1) is bonded in a single-bond geometry to one Sc(1), three equivalent Mn(1), and three equivalent Mn(2) atoms. The Na(1)-Sc(1) bond length is 1.52 Å. All Na(1)-Mn(1) bond lengths are 3.08 Å. All Na(1)-Mn(2) bond lengths are 3.09 Å. Sc(1) is bonded in a distorted single-bond geometry to one Na(1) and three equivalent Mn(1) atoms. All Sc(1)-Mn(1) bond lengths are 1.28 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(2) is bonded in a 6-coordinate geometry to three equivalent Na(1) and three equivalent Mn(1) atoms. All Mn(2)-Mn(1) bond lengths are 1.42 Å. In the second Mn site, Mn(1) is bonded in a distorted pentagonal planar geometry to one Na(1), one Sc(1), one Mn(2), and two equivalent Mn(1) atoms. Both Mn(1)-Mn(1) bond lengths are 0.82 Å.