data_CaSc2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42
_cell_length_b   3.42
_cell_length_c   7.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Co
_chemical_formula_sum   'Ca1 Sc2 Co1'
_cell_volume   91.81
_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  0.28  1.0
  Sc  Sc2  1  0.0  0.0  0.38  1.0
  Sc  Sc3  1  0.71  0.71  0.57  1.0
  Co  Co1  1  0.71  0.71  0.37  1.0

data_CaSc2Co
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   7.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaSc2Co
_chemical_formula_sum   'Ca2 Sc4 Co2'
_cell_volume   183.61
_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  2  0.0  0.0  0.28  1.0
  Sc  Sc1  2  0.0  0.0  0.38  1.0
  Sc  Sc2  2  0.21  0.5  0.57  1.0
  Co  Co3  2  0.21  0.5  0.37  1.0

Ca Sc Sc Co
Ca Sc Sc Co 0 1 o o o 0 3 - - o 1 3 - - o 2 3 o o o 
CaSc2Co crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two CaSc2Co clusters. Ca(1) is bonded in a single-bond geometry to one Sc(1) atom. The Ca(1)-Sc(1) bond length is 0.77 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a distorted L-shaped geometry to one Ca(1) and one Co(1) atom. The Sc(1)-Co(1) bond length is 1.40 Å. In the second Sc site, Sc(2) is bonded in a single-bond geometry to one Co(1) atom. The Sc(2)-Co(1) bond length is 1.57 Å. Co(1) is bonded in a distorted L-shaped geometry to one Sc(1) and one Sc(2) atom.