data_NaYZrCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaYZrCo
_chemical_formula_sum   'Na1 Y1 Zr1 Co1'
_cell_volume   83.83
_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
  Y  Y2  1  0.47  0.47  0.47  1.0
  Zr  Zr3  1  0.21  0.21  0.21  1.0
  Co  Co0  1  0.74  0.74  0.74  1.0

data_NaYZrCo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   12.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaYZrCo
_chemical_formula_sum   'Na3 Y3 Zr3 Co3'
_cell_volume   251.48
_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
  Na  Na0  3  0.0  0.0  0.0  1.0
  Y  Y1  3  0.0  0.0  0.53  1.0
  Zr  Zr2  3  0.0  0.0  0.79  1.0
  Co  Co3  3  0.0  0.0  0.26  1.0

Na Y Zr Co
NaYZrCo crystallizes in the trigonal R3m space group. Na(1) is bonded in a 8-coordinate geometry to six equivalent Y(1), four equivalent Zr(1), and four equivalent Co(1) atoms. There are three shorter (3.30 Å) and three longer (3.67 Å) Na(1)-Y(1) bond lengths. There is one shorter (2.53 Å) and three longer (3.20 Å) Na(1)-Zr(1) bond lengths. There are three shorter (2.96 Å) and one longer (3.17 Å) Na(1)-Co(1) bond length. Y(1) is bonded in a 14-coordinate geometry to six equivalent Na(1), four equivalent Zr(1), and four equivalent Co(1) atoms. There are three shorter (2.96 Å) and one longer (3.17 Å) Y(1)-Zr(1) bond length. There are three shorter (2.96 Å) and one longer (3.17 Å) Y(1)-Co(1) bond length. Zr(1) is bonded in a distorted single-bond geometry to four equivalent Na(1) and four equivalent Y(1) atoms. Co(1) is bonded in a 8-coordinate geometry to four equivalent Na(1) and four equivalent Y(1) atoms.