data_CaScCr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScCr4
_chemical_formula_sum   'Ca1 Sc1 Cr4'
_cell_volume   94.59
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Sc  Sc5  1  0.42  0.42  0.42  1.0
  Cr  Cr1  1  0.52  0.52  0.71  1.0
  Cr  Cr2  1  0.52  0.71  0.52  1.0
  Cr  Cr3  1  0.71  0.52  0.52  1.0
  Cr  Cr4  1  0.71  0.71  0.71  1.0

data_CaScCr4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   12.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaScCr4
_chemical_formula_sum   'Ca3 Sc3 Cr12'
_cell_volume   283.77
_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
  Ca  Ca0  3  0.0  0.0  0.0  1.0
  Sc  Sc1  3  0.0  0.0  0.58  1.0
  Cr  Cr2  9  0.06  0.13  0.42  1.0
  Cr  Cr3  3  0.0  0.0  0.29  1.0

Ca Sc Cr Cr Cr Cr
Ca Sc Cr Cr Cr Cr 0 5 - - o 0 5 - o - 0 5 o - - 0 4 - - o 0 4 - o - 0 3 - - o 0 3 o - - 0 2 - o - 0 2 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 4 o o o 1 3 o o o 1 2 o o o 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
CaScCr4 crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 13-coordinate geometry to three equivalent Sc(1), four equivalent Cr(2), and six equivalent Cr(1) atoms. All Ca(1)-Sc(1) bond lengths are 3.17 Å. There are three shorter (3.01 Å) and one longer (3.60 Å) Ca(1)-Cr(2) bond length. All Ca(1)-Cr(1) bond lengths are 2.90 Å. Sc(1) is bonded in a 12-coordinate geometry to three equivalent Ca(1), three equivalent Cr(2), and six equivalent Cr(1) atoms. All Sc(1)-Cr(2) bond lengths are 3.01 Å. There are three shorter (2.08 Å) and three longer (3.23 Å) Sc(1)-Cr(1) bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr(2) is bonded in a 10-coordinate geometry to four equivalent Ca(1), three equivalent Sc(1), and three equivalent Cr(1) atoms. All Cr(2)-Cr(1) bond lengths are 1.70 Å. In the second Cr site, Cr(1) is bonded in a 2-coordinate geometry to two equivalent Ca(1), two equivalent Sc(1), one Cr(2), and two equivalent Cr(1) atoms. Both Cr(1)-Cr(1) bond lengths are 0.98 Å.