data_NaTiAlCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   4.51
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTiAlCu
_chemical_formula_sum   'Na1 Ti1 Al1 Cu1'
_cell_volume   64.73
_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  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.59  0.59  0.59  1.0
  Al  Al0  1  0.78  0.78  0.78  1.0
  Cu  Cu1  1  0.19  0.19  0.19  1.0

data_NaTiAlCu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   11.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaTiAlCu
_chemical_formula_sum   'Na3 Ti3 Al3 Cu3'
_cell_volume   194.18
_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
  Ti  Ti1  3  0.0  0.0  0.41  1.0
  Al  Al2  3  0.0  0.0  0.22  1.0
  Cu  Cu3  3  0.0  0.0  0.81  1.0

Na Ti Al Cu
Na Ti Al Cu 0 2 - - - 0 1 - - o 0 1 - o - 0 1 o - - 0 3 o o o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 o o o 2 3 o + + 2 3 + o + 2 3 + + o 
NaTiCuAl crystallizes in the trigonal R3m space group. Na(1) is bonded in a 11-coordinate geometry to three equivalent Ti(1), four equivalent Cu(1), and four equivalent Al(1) atoms. All Na(1)-Ti(1) bond lengths are 2.72 Å. There is one shorter (2.06 Å) and three longer (3.06 Å) Na(1)-Cu(1) bond lengths. There is one shorter (2.43 Å) and three longer (2.89 Å) Na(1)-Al(1) bond lengths. Ti(1) is bonded in a 7-coordinate geometry to three equivalent Na(1), three equivalent Cu(1), and one Al(1) atom. All Ti(1)-Cu(1) bond lengths are 2.72 Å. The Ti(1)-Al(1) bond length is 2.06 Å. Cu(1) is bonded in a distorted single-bond geometry to four equivalent Na(1) and three equivalent Ti(1) atoms. Al(1) is bonded in a 2-coordinate geometry to four equivalent Na(1) and one Ti(1) atom.