data_CaNb2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.73
_cell_length_b   9.73
_cell_length_c   9.73
_cell_angle_alpha   17.8
_cell_angle_beta   17.8
_cell_angle_gamma   17.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2Co
_chemical_formula_sum   'Ca1 Nb2 Co1'
_cell_volume   75.03
_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
  Nb  Nb2  1  0.0  0.0  0.72  1.0
  Nb  Nb3  1  0.0  0.0  0.99  1.0
  Co  Co1  1  0.0  0.0  0.35  1.0

data_CaNb2Co
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.21
_cell_length_b   3.01
_cell_length_c   9.73
_cell_angle_alpha   90.0
_cell_angle_beta   100.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaNb2Co
_chemical_formula_sum   'Ca2 Nb4 Co2'
_cell_volume   150.06
_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  0.0  1.0
  Nb  Nb1  2  0.0  0.0  0.01  1.0
  Nb  Nb2  2  0.0  0.0  0.28  1.0
  Co  Co3  2  0.0  0.0  0.65  1.0

Ca Nb Nb Co
Ca Nb Nb Co 0 2 o o - 0 1 o o - 0 3 o o o 1 1 o + - 1 1 + - o 1 1 + o - 1 2 o o o 1 3 o o o 2 3 o o + 3 3 o + - 3 3 + - o 3 3 + o - 
CaNb2Co crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a single-bond geometry to one Nb(2) and one Co(1) atom. The Ca(1)-Nb(2) bond length is 0.10 Å. The Ca(1)-Co(1) bond length is 3.44 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one Nb(2), six equivalent Nb(1), and one Co(1) atom to form distorted NbNb7Co hexagonal bipyramids that share corners with six equivalent Nb(1)Nb7Co hexagonal bipyramids, edges with six equivalent Co(1)CaNbCo6 hexagonal bipyramids, and edges with twelve equivalent Nb(1)Nb7Co hexagonal bipyramids. The Nb(1)-Nb(2) bond length is 2.66 Å. All Nb(1)-Nb(1) bond lengths are 3.01 Å. The Nb(1)-Co(1) bond length is 3.53 Å. In the second Nb site, Nb(2) is bonded in a single-bond geometry to one Ca(1) and one Nb(1) atom. Co(1) is bonded to one Ca(1), one Nb(1), and six equivalent Co(1) atoms to form distorted CoCaNbCo6 hexagonal bipyramids that share corners with six equivalent Co(1)CaNbCo6 hexagonal bipyramids, edges with six equivalent Nb(1)Nb7Co hexagonal bipyramids, and edges with twelve equivalent Co(1)CaNbCo6 hexagonal bipyramids. All Co(1)-Co(1) bond lengths are 3.01 Å.