data_BaNaCo4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNaCo4
_chemical_formula_sum   'Ba1 Na1 Co4'
_cell_volume   102.53
_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
  Ba  Ba0  1  0.86  0.86  0.86  1.0
  Na  Na5  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.79  0.79  0.64  1.0
  Co  Co2  1  0.79  0.64  0.79  1.0
  Co  Co3  1  0.64  0.79  0.79  1.0
  Co  Co4  1  0.64  0.64  0.64  1.0

data_BaNaCo4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   12.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaNaCo4
_chemical_formula_sum   'Ba3 Na3 Co12'
_cell_volume   307.58
_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
  Ba  Ba0  3  0.0  0.0  0.14  1.0
  Na  Na1  3  0.0  0.0  -0.0  1.0
  Co  Co2  9  0.09  0.05  0.26  1.0
  Co  Co3  3  0.0  0.0  0.36  1.0

Ba Na Co Co Co Co
NaBaCo4 crystallizes in the trigonal R3m space group. Na(1) is bonded to one Ba(1), three equivalent Co(1), and three equivalent Co(2) atoms to form distorted corner-sharing NaBaCo6 tetrahedra. The Na(1)-Ba(1) bond length is 1.84 Å. All Na(1)-Co(1) bond lengths are 2.76 Å. All Na(1)-Co(2) bond lengths are 3.05 Å. Ba(1) is bonded in a 4-coordinate geometry to one Na(1), three equivalent Co(1), and three equivalent Co(2) atoms. All Ba(1)-Co(1) bond lengths are 1.59 Å. All Ba(1)-Co(2) bond lengths are 3.40 Å. There are two inequivalent Co sites. In the first Co site, Co(2) is bonded in a 9-coordinate geometry to three equivalent Na(1), three equivalent Ba(1), and three equivalent Co(1) atoms. All Co(2)-Co(1) bond lengths are 1.30 Å. In the second Co site, Co(1) is bonded in a 5-coordinate geometry to one Na(1), one Ba(1), one Co(2), and two equivalent Co(1) atoms. Both Co(1)-Co(1) bond lengths are 0.75 Å.