data_BaSc2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   5.55
_cell_angle_alpha   130.9
_cell_angle_beta   130.9
_cell_angle_gamma   71.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2Cr
_chemical_formula_sum   'Ba1 Sc2 Cr1'
_cell_volume   95.64
_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  0.31  0.0  0.25  1.0
  Sc  Sc2  1  0.0  0.31  0.25  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.0  0.0  0.49  1.0

data_BaSc2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   5.55
_cell_angle_alpha   114.55
_cell_angle_beta   114.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2Cr
_chemical_formula_sum   'Ba1 Sc2 Cr1'
_cell_volume   95.64
_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  0.25  0.94  0.94  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.94  0.25  0.94  1.0
  Cr  Cr3  1  0.49  0.49  0.49  1.0

Ba Sc Sc Cr
BaSc2Cr crystallizes in the triclinic P1 space group. Ba(1) is bonded in a single-bond geometry to one Sc(2) and two equivalent Cr(1) atoms. The Ba(1)-Sc(2) bond length is 1.31 Å. There is one shorter (2.80 Å) and one longer (3.13 Å) Ba(1)-Cr(1) bond length. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a distorted single-bond geometry to one Sc(2) and two equivalent Cr(1) atoms. The Sc(1)-Sc(2) bond length is 1.31 Å. There is one shorter (2.80 Å) and one longer (3.13 Å) Sc(1)-Cr(1) bond length. In the second Sc site, Sc(2) is bonded in a distorted single-bond geometry to one Ba(1), one Sc(1), and two equivalent Cr(1) atoms. There is one shorter (2.74 Å) and one longer (2.82 Å) Sc(2)-Cr(1) bond length. Cr(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Sc(1), and two equivalent Sc(2) atoms.