data_NaLiCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiCr
_chemical_formula_sum   'Na1 Li1 Cr1'
_cell_volume   85.22
_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  Na2  1  0.24  0.24  0.24  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.49  0.49  0.49  1.0

data_NaLiCr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   12.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaLiCr
_chemical_formula_sum   'Na3 Li3 Cr3'
_cell_volume   255.67
_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  0.76  1.0
  Li  Li1  3  0.0  0.0  1.0  1.0
  Cr  Cr2  3  0.0  0.0  0.51  1.0

Na Li Cr
Na Li Cr 0 1 o o o 0 1 o o + 0 1 + o o 0 1 o + o 0 2 - o o 0 2 o - o 0 2 o o - 0 2 o o o 1 2 - - o 1 2 - o - 1 2 - o o 1 2 o - - 1 2 o - o 1 2 o o - 
NaLiCr is half-Heusler structured and crystallizes in the trigonal R3m space group. Na(1) is bonded in a body-centered cubic geometry to four equivalent Li(1) and four equivalent Cr(1) atoms. There is one shorter (2.89 Å) and three longer (3.07 Å) Na(1)-Li(1) bond lengths. There are three shorter (3.01 Å) and one longer (3.07 Å) Na(1)-Cr(1) bond length. Li(1) is bonded to four equivalent Na(1) atoms to form distorted LiNa4 tetrahedra that share corners with four equivalent Cr(1)Na4 tetrahedra, corners with twelve equivalent Li(1)Na4 tetrahedra, and edges with six equivalent Cr(1)Na4 tetrahedra. Cr(1) is bonded to four equivalent Na(1) atoms to form CrNa4 tetrahedra that share corners with four equivalent Li(1)Na4 tetrahedra, corners with twelve equivalent Cr(1)Na4 tetrahedra, and edges with six equivalent Li(1)Na4 tetrahedra.