data_NaZr2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   9.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZr2Co
_chemical_formula_sum   'Na1 Zr2 Co1'
_cell_volume   86.89
_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
  Na  Na1  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.5  0.5  0.11  1.0
  Zr  Zr3  1  0.5  0.5  0.51  1.0
  Co  Co0  1  0.0  0.0  0.81  1.0

data_NaZr2Co
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   9.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   NaZr2Co
_chemical_formula_sum   'Na1 Zr2 Co1'
_cell_volume   86.89
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.5  0.5  0.11  1.0
  Zr  Zr2  1  0.5  0.5  0.51  1.0
  Co  Co3  1  0.0  0.0  0.81  1.0

Na Zr Zr Co
NaZr2Co crystallizes in the monoclinic Cm space group. Na(1) is bonded in a distorted single-bond geometry to four equivalent Zr(1) and one Co(1) atom. There is one shorter (2.39 Å) and three longer (2.40 Å) Na(1)-Zr(1) bond lengths. The Na(1)-Co(1) bond length is 1.80 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 4-coordinate geometry to four equivalent Na(1) and one Zr(2) atom. The Zr(1)-Zr(2) bond length is 3.81 Å. In the second Zr site, Zr(2) is bonded in a 9-coordinate geometry to one Zr(1), four equivalent Zr(2), and four equivalent Co(1) atoms. All Zr(2)-Zr(2) bond lengths are 3.00 Å. There are three shorter (3.60 Å) and one longer (3.61 Å) Zr(2)-Co(1) bond length. Co(1) is bonded in a single-bond geometry to one Na(1) and four equivalent Zr(2) atoms.