data_NaLiCr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiCr4
_chemical_formula_sum   'Na1 Li1 Cr4'
_cell_volume   84.78
_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  Na5  1  0.23  0.23  0.23  1.0
  Li  Li4  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.36  0.61  0.36  1.0
  Cr  Cr1  1  0.61  0.36  0.36  1.0
  Cr  Cr2  1  0.61  0.61  0.61  1.0
  Cr  Cr3  1  0.36  0.36  0.61  1.0

data_NaLiCr4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   12.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaLiCr4
_chemical_formula_sum   'Na3 Li3 Cr12'
_cell_volume   254.34
_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  0.77  1.0
  Li  Li1  3  0.0  0.0  0.0  1.0
  Cr  Cr2  9  0.09  0.17  0.56  1.0
  Cr  Cr3  3  0.0  0.0  0.39  1.0

Na Li Cr Cr Cr Cr
Na Li Cr Cr Cr 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 o 0 3 - o o 0 3 o o o 0 4 - o o 0 4 o - o 0 4 o o - 0 5 o o - 0 5 o o o 1 4 - - o 1 4 - o - 1 4 o - - 1 3 - o o 1 2 o - o 1 5 o o - 2 5 o o o 2 3 o o o 2 4 o o o 3 5 o o o 3 4 o o o 4 5 o o o 
NaLiCr4 crystallizes in the trigonal R3m space group. Na(1) is bonded in a 3-coordinate geometry to three equivalent Cr(1) and three equivalent Cr(2) atoms. All Na(1)-Cr(1) bond lengths are 2.56 Å. All Na(1)-Cr(2) bond lengths are 2.91 Å. Li(1) is bonded in a 6-coordinate geometry to three equivalent Cr(1) and three equivalent Cr(2) atoms. All Li(1)-Cr(1) bond lengths are 2.50 Å. All Li(1)-Cr(2) bond lengths are 2.91 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(2) is bonded in a 9-coordinate geometry to three equivalent Na(1), three equivalent Li(1), and three equivalent Cr(1) atoms. All Cr(2)-Cr(1) bond lengths are 2.19 Å. In the second Cr site, Cr(1) is bonded in a 4-coordinate geometry to one Na(1), one Li(1), one Cr(2), and two equivalent Cr(1) atoms. Both Cr(1)-Cr(1) bond lengths are 1.26 Å.