data_BaSc4Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   6.07
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc4Co
_chemical_formula_sum   'Ba1 Sc4 Co1'
_cell_volume   158.42
_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
  Ba  Ba0  1  0.44  0.44  0.44  1.0
  Sc  Sc2  1  0.38  0.38  0.21  1.0
  Sc  Sc3  1  0.38  0.21  0.38  1.0
  Sc  Sc4  1  0.21  0.38  0.38  1.0
  Sc  Sc5  1  0.21  0.21  0.21  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0

data_BaSc4Co
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   14.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaSc4Co
_chemical_formula_sum   'Ba3 Sc12 Co3'
_cell_volume   475.26
_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
  Ba  Ba0  3  0.0  0.0  0.56  1.0
  Sc  Sc1  9  0.12  0.06  0.68  1.0
  Sc  Sc2  3  0.0  0.0  0.79  1.0
  Co  Co3  3  0.0  0.0  1.0  1.0

Ba Sc Sc Sc Sc Co
BaSc4Co crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 3-coordinate geometry to three equivalent Sc(1) and three equivalent Sc(2) atoms. All Ba(1)-Sc(1) bond lengths are 1.86 Å. All Ba(1)-Sc(2) bond lengths are 3.80 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 2-coordinate geometry to one Ba(1), one Sc(2), two equivalent Sc(1), and two equivalent Co(1) atoms. The Sc(1)-Sc(2) bond length is 1.84 Å. Both Sc(1)-Sc(1) bond lengths are 1.06 Å. Both Sc(1)-Co(1) bond lengths are 3.25 Å. In the second Sc site, Sc(2) is bonded in a 7-coordinate geometry to three equivalent Ba(1), three equivalent Sc(1), and one Co(1) atom. The Sc(2)-Co(1) bond length is 3.08 Å. Co(1) is bonded in a 7-coordinate geometry to one Sc(2) and six equivalent Sc(1) atoms.