data_ZrCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCo2
_chemical_formula_sum   'Zr2 Co4'
_cell_volume   82.44
_cell_formula_units_Z   2
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  Zr4  1  0.0  0.0  0.0  1.0
  Zr  Zr5  1  0.73  0.73  0.73  1.0
  Co  Co0  1  0.32  0.32  0.32  1.0
  Co  Co1  1  0.32  0.59  0.59  1.0
  Co  Co2  1  0.59  0.32  0.59  1.0
  Co  Co3  1  0.59  0.59  0.32  1.0

data_ZrCo2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   11.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrCo2
_chemical_formula_sum   'Zr6 Co12'
_cell_volume   247.33
_cell_formula_units_Z   6
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
  Zr  Zr0  3  0.0  0.0  0.0  1.0
  Zr  Zr1  3  0.0  0.0  0.27  1.0
  Co  Co2  9  0.18  0.09  0.5  1.0
  Co  Co3  3  0.0  0.0  0.68  1.0

Zr Zr Co Co Co Co
ZrCo2 crystallizes in the trigonal R3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to three equivalent Co(1) and three equivalent Co(2) atoms. All Zr(1)-Co(1) bond lengths are 2.83 Å. All Zr(1)-Co(2) bond lengths are 2.86 Å. In the second Zr site, Zr(2) is bonded in a 3-coordinate geometry to three equivalent Co(1) and three equivalent Co(2) atoms. All Zr(2)-Co(1) bond lengths are 2.96 Å. All Zr(2)-Co(2) bond lengths are 2.41 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 9-coordinate geometry to three equivalent Zr(1), three equivalent Zr(2), and three equivalent Co(2) atoms. All Co(1)-Co(2) bond lengths are 2.31 Å. In the second Co site, Co(2) is bonded in a 3-coordinate geometry to one Zr(1), one Zr(2), one Co(1), and two equivalent Co(2) atoms. Both Co(2)-Co(2) bond lengths are 1.33 Å.