data_Ca2ScCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   3.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ScCo
_chemical_formula_sum   'Ca2 Sc1 Co1'
_cell_volume   100.08
_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  0.56  0.29  0.75  1.0
  Ca  Ca1  1  0.56  0.71  0.75  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Co  Co2  1  0.13  0.0  0.0  1.0

data_Ca2ScCo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   111.25
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ScCo
_chemical_formula_sum   'Ca2 Sc1 Co1'
_cell_volume   100.08
_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  0.75  0.56  0.29  1.0
  Ca  Ca1  1  0.75  0.56  0.71  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Co  Co3  1  0.0  0.13  0.0  1.0

Ca Ca Sc Co
Ca Ca Sc Co 0 3 o o + 0 1 o o o 1 2 + + + 2 3 o o o 
Ca2ScCo crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ca2ScCo cluster. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted single-bond geometry to one Co(1) atom. The Ca(1)-Co(1) bond length is 2.52 Å. In the second Ca site, Ca(2) is bonded in a 1-coordinate geometry to one Sc(1) atom. The Ca(2)-Sc(1) bond length is 2.52 Å. Sc(1) is bonded in a distorted single-bond geometry to one Ca(2) and one Co(1) atom. The Sc(1)-Co(1) bond length is 0.71 Å. Co(1) is bonded in a distorted single-bond geometry to one Ca(1) and one Sc(1) atom.