data_NaAgSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaAgSb
_chemical_formula_sum   'Na1 Ag1 Sb1'
_cell_volume   79.62
_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
  Ag  Ag0  1  0.41  0.41  0.41  1.0
  Sb  Sb2  1  0.12  0.12  0.12  1.0

data_NaAgSb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   11.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaAgSb
_chemical_formula_sum   'Na3 Ag3 Sb3'
_cell_volume   238.87
_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
  Ag  Ag1  3  0.0  0.0  0.59  1.0
  Sb  Sb2  3  0.0  0.0  0.88  1.0

Na Ag Sb
Na Ag Sb 0 2 o o o 0 1 o o - 0 1 o - o 0 1 - o o 1 2 o o + 1 2 o + o 1 2 + o o 
NaAgSb is half-Heusler structured and crystallizes in the trigonal R3m space group. Na(1) is bonded in a single-bond geometry to three equivalent Ag(1) and one Sb(1) atom. All Na(1)-Ag(1) bond lengths are 2.95 Å. The Na(1)-Sb(1) bond length is 1.44 Å. Ag(1) is bonded in a 7-coordinate geometry to three equivalent Na(1) and four equivalent Sb(1) atoms. There are three shorter (2.83 Å) and one longer (3.46 Å) Ag(1)-Sb(1) bond length. Sb(1) is bonded in a single-bond geometry to one Na(1) and four equivalent Ag(1) atoms.