data_BaNaNiSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNaNiSn
_chemical_formula_sum   'Ba1 Na1 Ni1 Sn1'
_cell_volume   101.2
_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  0.85  0.85  0.85  1.0
  Na  Na1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.7  0.7  0.7  1.0
  Sn  Sn3  1  0.55  0.55  0.55  1.0

data_BaNaNiSn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   12.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaNaNiSn
_chemical_formula_sum   'Ba3 Na3 Ni3 Sn3'
_cell_volume   303.6
_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  0.15  1.0
  Na  Na1  3  0.0  0.0  0.0  1.0
  Ni  Ni2  3  0.0  0.0  0.3  1.0
  Sn  Sn3  3  0.0  0.0  0.45  1.0

Ba Na Ni Sn
Ba Na Ni Sn 0 2 o o o 0 1 + + + 2 3 o o o 
NaBaNiSn crystallizes in the trigonal R3m space group. Na(1) is bonded to one Ba(1) and three equivalent Ni(1) atoms to form distorted NaBaNi3 trigonal pyramids that share corners with six equivalent Na(1)BaNi3 trigonal pyramids and edges with three equivalent Sn(1)Ba3Ni trigonal pyramids. The Na(1)-Ba(1) bond length is 1.93 Å. All Na(1)-Ni(1) bond lengths are 3.05 Å. Ba(1) is bonded in a distorted single-bond geometry to one Na(1), one Ni(1), and three equivalent Sn(1) atoms. The Ba(1)-Ni(1) bond length is 1.93 Å. All Ba(1)-Sn(1) bond lengths are 3.05 Å. Ni(1) is bonded in a distorted single-bond geometry to three equivalent Na(1), one Ba(1), and one Sn(1) atom. The Ni(1)-Sn(1) bond length is 1.93 Å. Sn(1) is bonded to three equivalent Ba(1) and one Ni(1) atom to form distorted SnBa3Ni trigonal pyramids that share corners with six equivalent Sn(1)Ba3Ni trigonal pyramids and edges with three equivalent Na(1)BaNi3 trigonal pyramids.