data_ScCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCr2
_chemical_formula_sum   'Sc2 Cr4'
_cell_volume   87.65
_cell_formula_units_Z   2
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  Sc4  1  0.0  0.61  0.24  1.0
  Sc  Sc5  1  0.26  0.31  0.71  1.0
  Cr  Cr0  1  0.0  0.0  0.47  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.0  0.61  0.71  1.0
  Cr  Cr3  1  0.26  0.31  0.24  1.0

data_ScCr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCr2
_chemical_formula_sum   'Sc2 Cr4'
_cell_volume   87.65
_cell_formula_units_Z   2
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  Sc0  1  -0.0  0.61  0.24  1.0
  Sc  Sc1  1  0.26  0.31  0.71  1.0
  Cr  Cr2  1  -0.0  0.61  0.71  1.0
  Cr  Cr3  1  0.0  0.0  0.0  1.0
  Cr  Cr4  1  0.0  0.0  0.47  1.0
  Cr  Cr5  1  0.26  0.31  0.24  1.0

Sc Sc Cr Cr Cr Cr
Sc Sc Cr Cr Cr Cr 0 3 o + o 0 2 o + o 0 5 o o o 0 4 o o o 0 4 o o - 1 2 o o o 1 3 o o + 1 4 o o o 2 4 o - o 2 5 o o o 3 5 o o o 3 4 o - - 
ScCr2 crystallizes in the triclinic P1 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 6-coordinate geometry to one Cr(1), one Cr(2), two equivalent Cr(3), and two equivalent Cr(4) atoms. The Sc(1)-Cr(1) bond length is 2.11 Å. The Sc(1)-Cr(2) bond length is 2.11 Å. There is one shorter (2.35 Å) and one longer (2.60 Å) Sc(1)-Cr(3) bond length. There is one shorter (2.22 Å) and one longer (2.91 Å) Sc(1)-Cr(4) bond length. In the second Sc site, Sc(2) is bonded in a 3-coordinate geometry to one Cr(1), one Cr(2), two equivalent Cr(3), and two equivalent Cr(4) atoms. The Sc(2)-Cr(1) bond length is 1.75 Å. The Sc(2)-Cr(2) bond length is 1.93 Å. There is one shorter (2.22 Å) and one longer (2.91 Å) Sc(2)-Cr(3) bond length. There is one shorter (2.35 Å) and one longer (2.60 Å) Sc(2)-Cr(4) bond length. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 4-coordinate geometry to one Sc(1), one Sc(2), one Cr(3), and one Cr(4) atom. The Cr(1)-Cr(3) bond length is 2.11 Å. The Cr(1)-Cr(4) bond length is 1.75 Å. In the second Cr site, Cr(2) is bonded in a 3-coordinate geometry to one Sc(1), one Sc(2), one Cr(3), and one Cr(4) atom. The Cr(2)-Cr(3) bond length is 2.27 Å. The Cr(2)-Cr(4) bond length is 1.75 Å. In the third Cr site, Cr(3) is bonded in a 6-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), one Cr(1), and one Cr(2) atom. In the fourth Cr site, Cr(4) is bonded in a 6-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), one Cr(1), and one Cr(2) atom.