data_ZrTaCo6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   10.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTaCo6
_chemical_formula_sum   'Zr4 Ta4 Co24'
_cell_volume   398.28
_cell_formula_units_Z   4
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
  Zr  Zr28  1  0.68  0.38  0.0  1.0
  Zr  Zr29  1  0.68  0.62  0.0  1.0
  Zr  Zr30  1  0.0  0.0  0.8  1.0
  Zr  Zr31  1  0.0  0.0  0.61  1.0
  Ta  Ta24  1  0.68  0.38  0.21  1.0
  Ta  Ta25  1  0.68  0.62  0.21  1.0
  Ta  Ta26  1  0.68  0.0  0.8  1.0
  Ta  Ta27  1  0.68  0.0  0.61  1.0
  Co  Co0  1  0.68  0.44  0.75  1.0
  Co  Co1  1  0.87  0.71  0.07  1.0
  Co  Co2  1  0.48  0.29  0.07  1.0
  Co  Co3  1  0.68  0.56  0.75  1.0
  Co  Co4  1  0.48  0.71  0.07  1.0
  Co  Co5  1  0.87  0.29  0.07  1.0
  Co  Co6  1  0.0  0.0  0.21  1.0
  Co  Co7  1  0.48  0.31  0.47  1.0
  Co  Co8  1  0.48  0.69  0.47  1.0
  Co  Co9  1  0.68  0.44  0.66  1.0
  Co  Co10  1  0.87  0.69  0.94  1.0
  Co  Co11  1  0.48  0.31  0.94  1.0
  Co  Co12  1  0.68  0.56  0.66  1.0
  Co  Co13  1  0.48  0.69  0.94  1.0
  Co  Co14  1  0.87  0.31  0.94  1.0
  Co  Co15  1  0.0  0.0  0.0  1.0
  Co  Co16  1  0.48  0.29  0.34  1.0
  Co  Co17  1  0.48  0.71  0.34  1.0
  Co  Co18  1  0.68  0.0  0.21  1.0
  Co  Co19  1  0.87  0.31  0.47  1.0
  Co  Co20  1  0.87  0.69  0.47  1.0
  Co  Co21  1  0.68  0.0  0.0  1.0
  Co  Co22  1  0.87  0.29  0.34  1.0
  Co  Co23  1  0.87  0.71  0.34  1.0

data_ZrTaCo6
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   10.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTaCo6
_chemical_formula_sum   'Zr4 Ta4 Co24'
_cell_volume   398.28
_cell_formula_units_Z   4
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
  Zr  Zr0  1  0.0  0.0  0.61  1.0
  Zr  Zr1  1  0.0  0.0  0.8  1.0
  Zr  Zr2  1  0.68  0.38  -0.0  1.0
  Zr  Zr3  1  0.68  0.62  -0.0  1.0
  Ta  Ta4  1  0.68  0.0  0.61  1.0
  Ta  Ta5  1  0.68  0.0  0.8  1.0
  Ta  Ta6  1  0.68  0.38  0.21  1.0
  Ta  Ta7  1  0.68  0.62  0.21  1.0
  Co  Co8  1  0.0  0.0  0.0  1.0
  Co  Co9  1  0.0  0.0  0.21  1.0
  Co  Co10  1  0.48  0.29  0.07  1.0
  Co  Co11  1  0.48  0.29  0.34  1.0
  Co  Co12  1  0.48  0.71  0.07  1.0
  Co  Co13  1  0.48  0.71  0.34  1.0
  Co  Co14  1  0.48  0.31  0.47  1.0
  Co  Co15  1  0.48  0.31  0.94  1.0
  Co  Co16  1  0.48  0.69  0.47  1.0
  Co  Co17  1  0.48  0.69  0.94  1.0
  Co  Co18  1  0.68  0.0  0.0  1.0
  Co  Co19  1  0.68  0.0  0.21  1.0
  Co  Co20  1  0.68  0.44  0.66  1.0
  Co  Co21  1  0.68  0.44  0.75  1.0
  Co  Co22  1  0.68  0.56  0.66  1.0
  Co  Co23  1  0.68  0.56  0.75  1.0
  Co  Co24  1  0.87  0.31  0.47  1.0
  Co  Co25  1  0.87  0.31  0.94  1.0
  Co  Co26  1  0.87  0.69  0.47  1.0
  Co  Co27  1  0.87  0.69  0.94  1.0
  Co  Co28  1  0.87  0.29  0.07  1.0
  Co  Co29  1  0.87  0.29  0.34  1.0
  Co  Co30  1  0.87  0.71  0.07  1.0
  Co  Co31  1  0.87  0.71  0.34  1.0

Zr Zr Zr Zr Ta Ta Ta Ta Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co
ZrTaCo6 crystallizes in the triclinic P1 space group. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 5-coordinate geometry to one Zr(2), one Co(12), one Co(15), one Co(3), and one Co(6) atom. The Zr(1)-Zr(2) bond length is 1.53 Å. The Zr(1)-Co(12) bond length is 1.34 Å. The Zr(1)-Co(15) bond length is 1.58 Å. The Zr(1)-Co(3) bond length is 1.43 Å. The Zr(1)-Co(6) bond length is 1.74 Å. In the second Zr site, Zr(2) is bonded in a 5-coordinate geometry to one Zr(1), one Co(11), one Co(14), one Co(2), and one Co(5) atom. The Zr(2)-Co(11) bond length is 1.34 Å. The Zr(2)-Co(14) bond length is 1.58 Å. The Zr(2)-Co(2) bond length is 1.43 Å. The Zr(2)-Co(5) bond length is 1.74 Å. In the third Zr site, Zr(3) is bonded in a 7-coordinate geometry to one Zr(4), one Ta(3), one Co(11), one Co(12), one Co(15), one Co(16), and one Co(4) atom. The Zr(3)-Zr(4) bond length is 1.99 Å. The Zr(3)-Ta(3) bond length is 2.06 Å. The Zr(3)-Co(11) bond length is 2.37 Å. The Zr(3)-Co(12) bond length is 3.37 Å. The Zr(3)-Co(15) bond length is 2.79 Å. The Zr(3)-Co(16) bond length is 2.08 Å. The Zr(3)-Co(4) bond length is 2.90 Å. In the fourth Zr site, Zr(4) is bonded in a 2-coordinate geometry to one Zr(3), one Ta(4), one Co(20), and one Co(21) atom. The Zr(4)-Ta(4) bond length is 2.06 Å. The Zr(4)-Co(20) bond length is 2.79 Å. The Zr(4)-Co(21) bond length is 2.37 Å. There are four inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 5-coordinate geometry to one Ta(2), one Co(17), one Co(19), one Co(23), one Co(3), and one Co(6) atom. The Ta(1)-Ta(2) bond length is 1.56 Å. The Ta(1)-Co(17) bond length is 1.81 Å. The Ta(1)-Co(19) bond length is 2.40 Å. The Ta(1)-Co(23) bond length is 2.06 Å. The Ta(1)-Co(3) bond length is 1.81 Å. The Ta(1)-Co(6) bond length is 2.06 Å. In the second Ta site, Ta(2) is bonded in a 5-coordinate geometry to one Ta(1), one Co(18), one Co(19), one Co(2), one Co(24), one Co(5), and one Co(7) atom. The Ta(2)-Co(18) bond length is 2.06 Å. The Ta(2)-Co(19) bond length is 2.40 Å. The Ta(2)-Co(2) bond length is 1.81 Å. The Ta(2)-Co(24) bond length is 1.81 Å. The Ta(2)-Co(5) bond length is 2.06 Å. The Ta(2)-Co(7) bond length is 2.59 Å. In the third Ta site, Ta(3) is bonded in a 2-coordinate geometry to one Zr(3), one Ta(4), and one Co(22) atom. The Ta(3)-Ta(4) bond length is 2.05 Å. The Ta(3)-Co(22) bond length is 2.04 Å. In the fourth Ta site, Ta(4) is bonded in a 7-coordinate geometry to one Zr(4), one Ta(3), one Co(10), one Co(13), one Co(20), one Co(8), and one Co(9) atom. The Ta(4)-Co(10) bond length is 2.83 Å. The Ta(4)-Co(13) bond length is 2.83 Å. The Ta(4)-Co(20) bond length is 2.41 Å. The Ta(4)-Co(8) bond length is 3.03 Å. The Ta(4)-Co(9) bond length is 2.41 Å. There are twenty-four inequivalent Co sites. In the first Co site, Co(1) is bonded in a 1-coordinate geometry to one Co(4) atom. The Co(1)-Co(4) bond length is 0.80 Å. In the second Co site, Co(2) is bonded in a 2-coordinate geometry to one Zr(2), one Ta(2), and one Co(7) atom. The Co(2)-Co(7) bond length is 2.21 Å. In the third Co site, Co(3) is bonded in a 2-coordinate geometry to one Zr(1), one Ta(1), and one Co(7) atom. The Co(3)-Co(7) bond length is 3.29 Å. In the fourth Co site, Co(4) is bonded in a 2-coordinate geometry to one Zr(3), one Co(1), and one Co(13) atom. The Co(4)-Co(13) bond length is 1.02 Å. In the fifth Co site, Co(5) is bonded in a 3-coordinate geometry to one Zr(2), one Ta(2), one Co(14), and one Co(19) atom. The Co(5)-Co(14) bond length is 1.44 Å. The Co(5)-Co(19) bond length is 2.29 Å. In the sixth Co site, Co(6) is bonded in a 3-coordinate geometry to one Zr(1), one Ta(1), one Co(15), one Co(19), and one Co(7) atom. The Co(6)-Co(15) bond length is 1.44 Å. The Co(6)-Co(19) bond length is 2.29 Å. The Co(6)-Co(7) bond length is 2.61 Å. In the seventh Co site, Co(7) is bonded in a 9-coordinate geometry to one Ta(2), one Co(16), one Co(17), one Co(19), one Co(2), one Co(23), one Co(24), one Co(3), and one Co(6) atom. The Co(7)-Co(16) bond length is 2.14 Å. The Co(7)-Co(17) bond length is 3.29 Å. The Co(7)-Co(19) bond length is 2.06 Å. The Co(7)-Co(23) bond length is 2.61 Å. The Co(7)-Co(24) bond length is 2.21 Å. In the eighth Co site, Co(8) is bonded in a 1-coordinate geometry to one Ta(4), one Co(17), and one Co(20) atom. The Co(8)-Co(17) bond length is 1.44 Å. The Co(8)-Co(20) bond length is 2.48 Å. In the ninth Co site, Co(9) is bonded in a distorted bent 120 degrees geometry to one Ta(4) and one Co(18) atom. The Co(9)-Co(18) bond length is 1.44 Å. In the tenth Co site, Co(10) is bonded in a 1-coordinate geometry to one Ta(4), one Co(13), and one Co(20) atom. The Co(10)-Co(13) bond length is 0.80 Å. The Co(10)-Co(20) bond length is 2.53 Å. In the eleventh Co site, Co(11) is bonded in a single-bond geometry to one Zr(2) and one Zr(3) atom. In the twelfth Co site, Co(12) is bonded in a single-bond geometry to one Zr(1) and one Zr(3) atom. In the thirteenth Co site, Co(13) is bonded in a 2-coordinate geometry to one Ta(4), one Co(10), and one Co(4) atom. In the fourteenth Co site, Co(14) is bonded in a distorted single-bond geometry to one Zr(2) and one Co(5) atom. In the fifteenth Co site, Co(15) is bonded in a distorted single-bond geometry to one Zr(1), one Zr(3), and one Co(6) atom. In the sixteenth Co site, Co(16) is bonded in a distorted single-bond geometry to one Zr(3) and one Co(7) atom. In the seventeenth Co site, Co(17) is bonded in a 2-coordinate geometry to one Ta(1), one Co(7), and one Co(8) atom. In the eighteenth Co site, Co(18) is bonded in a 2-coordinate geometry to one Ta(2), one Co(19), and one Co(9) atom. The Co(18)-Co(19) bond length is 2.29 Å. In the nineteenth Co site, Co(19) is bonded in a 8-coordinate geometry to one Ta(1), one Ta(2), one Co(18), one Co(22), one Co(23), one Co(5), one Co(6), and one Co(7) atom. The Co(19)-Co(22) bond length is 2.14 Å. The Co(19)-Co(23) bond length is 2.29 Å. In the twentieth Co site, Co(20) is bonded in a 6-coordinate geometry to one Zr(4), one Ta(4), one Co(10), one Co(21), one Co(23), and one Co(8) atom. The Co(20)-Co(21) bond length is 2.36 Å. The Co(20)-Co(23) bond length is 1.44 Å. In the twenty-first Co site, Co(21) is bonded in a distorted bent 120 degrees geometry to one Zr(4), one Co(20), and one Co(24) atom. The Co(21)-Co(24) bond length is 1.44 Å. In the twenty-second Co site, Co(22) is bonded in a distorted single-bond geometry to one Ta(3) and one Co(19) atom. In the twenty-third Co site, Co(23) is bonded in a distorted bent 120 degrees geometry to one Ta(1), one Co(19), one Co(20), and one Co(7) atom. In the twenty-fourth Co site, Co(24) is bonded in a 2-coordinate geometry to one Ta(2), one Co(21), and one Co(7) atom.