data_NaCoB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03
_cell_length_b   4.03
_cell_length_c   4.03
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCoB4
_chemical_formula_sum   'Na1 Co1 B4'
_cell_volume   46.27
_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  Na5  1  0.0  0.0  0.0  1.0
  Co  Co4  1  0.27  0.27  0.27  1.0
  B  B0  1  0.1  0.59  0.59  1.0
  B  B1  1  0.59  0.59  0.1  1.0
  B  B2  1  0.59  0.1  0.59  1.0
  B  B3  1  0.1  0.1  0.1  1.0

data_NaCoB4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.03
_cell_length_b   4.03
_cell_length_c   9.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaCoB4
_chemical_formula_sum   'Na3 Co3 B12'
_cell_volume   138.82
_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
  Co  Co1  3  0.0  0.0  0.73  1.0
  B  B2  9  0.17  0.34  0.24  1.0
  B  B3  3  0.0  0.0  0.9  1.0

Na Co B B B B
NaCoB4 crystallizes in the trigonal R3m space group. Na(1) is bonded in a single-bond geometry to three equivalent Co(1), one B(2), and nine equivalent B(1) atoms. All Na(1)-Co(1) bond lengths are 2.40 Å. The Na(1)-B(2) bond length is 1.03 Å. There are six shorter (2.23 Å) and three longer (2.61 Å) Na(1)-B(1) bond lengths. Co(1) is bonded in a 7-coordinate geometry to three equivalent Na(1), one B(2), and three equivalent B(1) atoms. The Co(1)-B(2) bond length is 1.68 Å. All Co(1)-B(1) bond lengths are 1.92 Å. There are two inequivalent B sites. In the first B site, B(2) is bonded in a single-bond geometry to one Na(1), one Co(1), and six equivalent B(1) atoms. All B(2)-B(1) bond lengths are 2.02 Å. In the second B site, B(1) is bonded in a 10-coordinate geometry to three equivalent Na(1), one Co(1), two equivalent B(2), and four equivalent B(1) atoms. There are two shorter (1.98 Å) and two longer (2.05 Å) B(1)-B(1) bond lengths.