data_Ca2ScCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   5.86
_cell_angle_alpha   134.67
_cell_angle_beta   134.67
_cell_angle_gamma   66.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ScCr
_chemical_formula_sum   'Ca2 Sc1 Cr1'
_cell_volume   100.15
_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  0.26  0.0  0.46  1.0
  Ca  Ca1  1  0.0  0.26  0.46  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.0  0.0  0.91  1.0

data_Ca2ScCr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.39
_cell_length_b   6.39
_cell_length_c   5.86
_cell_angle_alpha   90.0
_cell_angle_beta   123.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2ScCr
_chemical_formula_sum   'Ca4 Sc2 Cr2'
_cell_volume   200.3
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.37  0.37  0.2  1.0
  Sc  Sc1  2  0.0  0.0  0.0  1.0
  Cr  Cr2  2  0.0  0.0  0.91  1.0

Ca Ca Sc Cr
Ca2ScCr is Indium-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Ca2ScCr clusters. Ca(1) is bonded in a 1-coordinate geometry to one Sc(1) atom. The Ca(1)-Sc(1) bond length is 1.94 Å. Sc(1) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and one Cr(1) atom. The Sc(1)-Cr(1) bond length is 0.51 Å. Cr(1) is bonded in a single-bond geometry to one Sc(1) atom.