The structure described by Ba3Sc4 crystallizes in the trigonal R-3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a body-centered cubic geometry to two equivalent Sc(1) and six equivalent Sc(2) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to four equivalent Sc(2) and six equivalent Sc(1) atoms. There are two inequivalent Sc sites. In the first Sc site, Sc(2) is bonded in a body-centered cubic geometry to three equivalent Ba(1), four equivalent Ba(2), and one Sc(1) atom. In the second Sc site, Sc(1) is bonded in a 11-coordinate geometry to one Ba(1), six equivalent Ba(2), one Sc(2), and three equivalent Sc(1) atoms. is represented by the CIF file [CIF]
data_Ba3Sc4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.964
_cell_length_b   8.964
_cell_length_c   8.964
_cell_angle_alpha   38.680
_cell_angle_beta   38.680
_cell_angle_gamma   38.680
_symmetry_Int_Tables_number   1
_cell_volume   252.876
_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  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.575  0.575  0.575  1.0
  Ba  Ba2  1  0.425  0.425  0.425  1.0
  Sc  Sc3  1  0.846  0.846  0.846  1.0
  Sc  Sc4  1  0.154  0.154  0.154  1.0
  Sc  Sc5  1  0.720  0.720  0.720  1.0
  Sc  Sc6  1  0.280  0.280  0.280  1.0
[/CIF]
.
The structure described by Ba3Sc4 crystallizes in the trigonal R-3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a body-centered cubic geometry to two equivalent Sc(1) and six equivalent Sc(2) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to four equivalent Sc(2) and six equivalent Sc(1) atoms. There are two inequivalent Sc sites. In the first Sc site, Sc(2) is bonded in a body-centered cubic geometry to three equivalent Ba(1), four equivalent Ba(2), and one Sc(1) atom. In the second Sc site, Sc(1) is bonded in a 11-coordinate geometry to one Ba(1), six equivalent Ba(2), one Sc(2), and three equivalent Sc(1) atoms. is represented by the CIF file [CIF]
data_Ba3Sc4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.964
_cell_length_b   8.964
_cell_length_c   8.964
_cell_angle_alpha   38.680
_cell_angle_beta   38.680
_cell_angle_gamma   38.680
_symmetry_Int_Tables_number   1
_cell_volume   252.876
_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  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.575  0.575  0.575  1.0
  Ba  Ba2  1  0.425  0.425  0.425  1.0
  Sc  Sc3  1  0.846  0.846  0.846  1.0
  Sc  Sc4  1  0.154  0.154  0.154  1.0
  Sc  Sc5  1  0.720  0.720  0.720  1.0
  Sc  Sc6  1  0.280  0.280  0.280  1.0
[/CIF]
.