data_CaTaCo4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTaCo4
_chemical_formula_sum   'Ca1 Ta1 Co4'
_cell_volume   81.16
_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
  Ta  Ta5  1  0.15  0.15  0.15  1.0
  Co  Co1  1  0.29  0.29  0.58  1.0
  Co  Co2  1  0.29  0.58  0.29  1.0
  Co  Co3  1  0.58  0.29  0.29  1.0
  Co  Co4  1  0.58  0.58  0.58  1.0

data_CaTaCo4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   11.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaTaCo4
_chemical_formula_sum   'Ca3 Ta3 Co12'
_cell_volume   243.49
_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
  Ta  Ta1  3  0.0  0.0  0.85  1.0
  Co  Co2  9  0.1  0.19  0.61  1.0
  Co  Co3  3  0.0  0.0  0.42  1.0

Ca Ta Co Co Co Co
CaTaCo4 crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 4-coordinate geometry to one Ta(1), three equivalent Co(1), and three equivalent Co(2) atoms. The Ca(1)-Ta(1) bond length is 1.84 Å. All Ca(1)-Co(1) bond lengths are 2.11 Å. All Ca(1)-Co(2) bond lengths are 2.99 Å. Ta(1) is bonded in a distorted single-bond geometry to one Ca(1), three equivalent Co(1), and three equivalent Co(2) atoms. All Ta(1)-Co(1) bond lengths are 2.33 Å. All Ta(1)-Co(2) bond lengths are 3.01 Å. There are two inequivalent Co sites. In the first Co site, Co(2) is bonded in a 15-coordinate geometry to three equivalent Ca(1), three equivalent Ta(1), and nine equivalent Co(1) atoms. There are three shorter (2.41 Å) and six longer (3.02 Å) Co(2)-Co(1) bond lengths. In the second Co site, Co(1) is bonded in a 4-coordinate geometry to one Ca(1), one Ta(1), two equivalent Co(1), and three equivalent Co(2) atoms. Both Co(1)-Co(1) bond lengths are 1.39 Å.