data_Ba2NaCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   6.37
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NaCl
_chemical_formula_sum   'Ba2 Na1 Cl1'
_cell_volume   182.81
_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  0.25  0.25  0.25  1.0
  Ba  Ba1  1  0.5  0.5  0.5  1.0
  Na  Na3  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.76  0.76  0.76  1.0

data_Ba2NaCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   15.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ba2NaCl
_chemical_formula_sum   'Ba6 Na3 Cl3'
_cell_volume   548.42
_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  0.5  1.0
  Ba  Ba1  3  0.0  0.0  0.75  1.0
  Na  Na2  3  0.0  0.0  0.0  1.0
  Cl  Cl3  3  0.0  0.0  0.24  1.0

Ba Ba Na Cl
NaBa2Cl crystallizes in the trigonal R3m space group. Na(1) is bonded in a 4-coordinate geometry to four equivalent Ba(1) atoms. There are three shorter (3.89 Å) and one longer (3.94 Å) Na(1)-Ba(1) bond length. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a body-centered cubic geometry to four equivalent Na(1) and four equivalent Ba(2) atoms. There are three shorter (3.89 Å) and one longer (3.94 Å) Ba(1)-Ba(2) bond length. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Cl(1) atoms. There are three shorter (3.89 Å) and one longer (3.94 Å) Ba(2)-Cl(1) bond length. Cl(1) is bonded to four equivalent Ba(2) atoms to form distorted corner-sharing ClBa4 tetrahedra.