data_KCuSn4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   6.28
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCuSn4
_chemical_formula_sum   'K1 Cu1 Sn4'
_cell_volume   174.94
_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
  K  K1  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.66  0.66  0.66  1.0
  Sn  Sn2  1  0.54  0.54  0.33  1.0
  Sn  Sn3  1  0.54  0.33  0.54  1.0
  Sn  Sn4  1  0.33  0.54  0.54  1.0
  Sn  Sn5  1  0.33  0.33  0.33  1.0

data_KCuSn4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   15.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KCuSn4
_chemical_formula_sum   'K3 Cu3 Sn12'
_cell_volume   524.81
_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
  K  K0  3  0.0  0.0  0.0  1.0
  Cu  Cu1  3  0.0  0.0  0.34  1.0
  Sn  Sn2  9  0.14  0.07  0.53  1.0
  Sn  Sn3  3  0.0  0.0  0.67  1.0

K Cu Sn Sn Sn Sn
K Cu Sn Sn Sn Sn 0 2 - - o 0 2 - o o 0 2 o - o 0 1 - - o 0 1 - o - 0 1 o - - 0 3 - o - 0 3 - o o 0 3 o o - 0 5 - o o 0 5 o - o 0 5 o o - 0 4 o - - 0 4 o - o 0 4 o o - 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 1 2 o o o 1 2 o o + 1 5 o o + 1 5 o + o 1 5 + 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 
KCuSn4 crystallizes in the trigonal R3m space group. K(1) is bonded in a distorted hexagonal planar geometry to three equivalent Cu(1), three equivalent Sn(2), and nine equivalent Sn(1) atoms. All K(1)-Cu(1) bond lengths are 3.63 Å. All K(1)-Sn(2) bond lengths are 3.62 Å. There are six shorter (3.95 Å) and three longer (4.12 Å) K(1)-Sn(1) bond lengths. Cu(1) is bonded in a 6-coordinate geometry to three equivalent K(1) and three equivalent Sn(1) atoms. All Cu(1)-Sn(1) bond lengths are 2.94 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(2) is bonded in a 6-coordinate geometry to three equivalent K(1) and three equivalent Sn(1) atoms. All Sn(2)-Sn(1) bond lengths are 2.27 Å. In the second Sn site, Sn(1) is bonded in a 2-coordinate geometry to three equivalent K(1), one Cu(1), one Sn(2), and two equivalent Sn(1) atoms. Both Sn(1)-Sn(1) bond lengths are 1.31 Å.