data_NaCu4Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCu4Sn
_chemical_formula_sum   'Na1 Cu4 Sn1'
_cell_volume   92.3
_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
  Cu  Cu0  1  0.69  0.69  0.48  1.0
  Cu  Cu1  1  0.69  0.48  0.69  1.0
  Cu  Cu2  1  0.48  0.69  0.69  1.0
  Cu  Cu3  1  0.48  0.48  0.48  1.0
  Sn  Sn5  1  0.79  0.79  0.79  1.0

data_NaCu4Sn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   12.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaCu4Sn
_chemical_formula_sum   'Na3 Cu12 Sn3'
_cell_volume   276.89
_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
  Cu  Cu1  9  0.14  0.07  0.38  1.0
  Cu  Cu2  3  0.0  0.0  0.52  1.0
  Sn  Sn3  3  0.0  0.0  0.21  1.0

Na Cu Cu Cu Cu Sn
Na Cu Cu Cu Cu Sn 0 5 - - - 0 1 - - o 0 2 - o - 0 3 o - - 1 2 o o o 1 3 o o o 1 4 o o o 1 5 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 
NaCu4Sn crystallizes in the trigonal R3m space group. Na(1) is bonded in a 4-coordinate geometry to three equivalent Cu(1), three equivalent Cu(2), and one Sn(1) atom. All Na(1)-Cu(1) bond lengths are 2.39 Å. All Na(1)-Cu(2) bond lengths are 3.47 Å. The Na(1)-Sn(1) bond length is 2.57 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 3-coordinate geometry to one Na(1), one Cu(2), and two equivalent Cu(1) atoms. The Cu(1)-Cu(2) bond length is 1.81 Å. Both Cu(1)-Cu(1) bond lengths are 1.05 Å. In the second Cu site, Cu(2) is bonded in a 9-coordinate geometry to three equivalent Na(1), three equivalent Cu(1), and three equivalent Sn(1) atoms. All Cu(2)-Sn(1) bond lengths are 2.94 Å. Sn(1) is bonded in a distorted single-bond geometry to one Na(1) and three equivalent Cu(2) atoms.