data_NaTlCu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTlCu4
_chemical_formula_sum   'Na1 Tl1 Cu4'
_cell_volume   95.92
_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  Na4  1  0.0  0.0  0.0  1.0
  Tl  Tl5  1  0.82  0.82  0.82  1.0
  Cu  Cu0  1  0.72  0.72  0.54  1.0
  Cu  Cu1  1  0.72  0.54  0.72  1.0
  Cu  Cu2  1  0.54  0.72  0.72  1.0
  Cu  Cu3  1  0.54  0.54  0.54  1.0

data_NaTlCu4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   12.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaTlCu4
_chemical_formula_sum   'Na3 Tl3 Cu12'
_cell_volume   287.75
_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
  Tl  Tl1  3  0.0  0.0  0.18  1.0
  Cu  Cu2  9  0.12  0.06  0.34  1.0
  Cu  Cu3  3  0.0  0.0  0.46  1.0

Na Tl Cu Cu Cu Cu
Na Tl Cu Cu Cu Cu 0 1 - - - 0 2 - - o 0 3 - o - 0 4 o - - 1 4 o o o 1 3 o o o 1 2 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
NaCu4Tl crystallizes in the trigonal R3m space group. Na(1) is bonded in a trigonal pyramidal geometry to three equivalent Cu(1) and one Tl(1) atom. All Na(1)-Cu(1) bond lengths are 2.42 Å. The Na(1)-Tl(1) bond length is 2.31 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(2) is bonded in a 6-coordinate geometry to three equivalent Cu(1) and three equivalent Tl(1) atoms. All Cu(2)-Cu(1) bond lengths are 1.63 Å. All Cu(2)-Tl(1) bond lengths are 3.06 Å. In the second Cu site, Cu(1) is bonded in a 5-coordinate geometry to one Na(1), one Cu(2), two equivalent Cu(1), and one Tl(1) atom. Both Cu(1)-Cu(1) bond lengths are 0.94 Å. The Cu(1)-Tl(1) bond length is 2.00 Å. Tl(1) is bonded in a 7-coordinate geometry to one Na(1), three equivalent Cu(1), and three equivalent Cu(2) atoms.