data_Zn4Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.48
_cell_length_b   7.48
_cell_length_c   7.48
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn4Cu
_chemical_formula_sum   'Zn16 Cu4'
_cell_volume   322.02
_cell_formula_units_Z   4
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
  Zn  Zn4  1  0.58  0.42  0.42  1.0
  Zn  Zn5  1  0.9  0.9  0.9  1.0
  Zn  Zn6  1  0.42  0.42  0.58  1.0
  Zn  Zn7  1  0.42  0.58  0.42  1.0
  Zn  Zn8  1  0.0  0.0  0.97  1.0
  Zn  Zn9  1  0.0  0.0  0.67  1.0
  Zn  Zn10  1  0.0  0.97  0.0  1.0
  Zn  Zn11  1  0.0  0.67  0.0  1.0
  Zn  Zn12  1  0.67  0.0  0.0  1.0
  Zn  Zn13  1  0.97  0.0  0.0  1.0
  Zn  Zn14  1  0.0  0.32  0.16  1.0
  Zn  Zn15  1  0.32  0.0  0.16  1.0
  Zn  Zn16  1  0.32  0.16  0.0  1.0
  Zn  Zn17  1  0.0  0.16  0.32  1.0
  Zn  Zn18  1  0.16  0.32  0.0  1.0
  Zn  Zn19  1  0.16  0.0  0.32  1.0
  Cu  Cu0  1  0.07  0.93  0.93  1.0
  Cu  Cu1  1  0.39  0.39  0.39  1.0
  Cu  Cu2  1  0.93  0.93  0.07  1.0
  Cu  Cu3  1  0.93  0.07  0.93  1.0

data_Zn4Cu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   12.21
_cell_length_b   12.21
_cell_length_c   7.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zn4Cu
_chemical_formula_sum   'Zn48 Cu12'
_cell_volume   966.07
_cell_formula_units_Z   12
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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  Zn  Zn0  18  0.0  0.16  0.16  1.0
  Zn  Zn1  9  0.01  0.02  0.99  1.0
  Zn  Zn2  9  0.11  0.05  0.47  1.0
  Zn  Zn3  9  0.11  0.56  0.56  1.0
  Zn  Zn4  3  0.0  0.0  0.9  1.0
  Cu  Cu5  9  0.09  0.05  0.98  1.0
  Cu  Cu6  3  0.0  0.0  0.39  1.0

Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Cu Cu Cu Cu
Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Cu Cu Cu Cu 0 17 o o o 1 4 + + o 1 9 o + + 1 6 + o + 1 5 + + o 1 7 + o + 1 8 o + + 2 17 o o o 3 17 o o o 4 9 - o + 4 6 o - + 4 5 o o o 4 7 o - + 4 8 - o + 4 12 o o + 4 14 o o + 4 16 o - o 4 19 - o o 5 9 - o + 5 19 - o o 5 16 o - o 5 6 o - + 5 14 o o + 5 12 o o + 6 9 - + o 6 7 o o o 6 8 - + o 6 11 o + o 6 15 o + o 6 16 o o - 6 18 - o o 7 16 o o - 7 9 - + o 7 15 o + o 7 18 - o o 7 11 o + o 8 18 o - o 8 10 + o o 8 9 o o o 8 19 o o - 8 13 + o o 9 10 + o o 9 13 + o o 9 18 o - o 9 19 o o - 10 19 - o - 10 13 o o o 10 14 o o o 11 16 o - - 11 12 o o o 11 15 o o o 12 16 o - - 12 14 o o o 13 18 - - o 13 15 o o o 14 19 - o - 15 18 - - o 