data_ZnCr4NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   5.99
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCr4NiO8
_chemical_formula_sum   'Zn1 Cr4 Ni1 O8'
_cell_volume   151.69
_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
  Zn  Zn0  1  0.12  0.12  0.12  1.0
  Cr  Cr1  1  0.29  0.29  0.29  1.0
  Cr  Cr2  1  0.29  0.17  0.17  1.0
  Cr  Cr3  1  0.17  0.17  0.29  1.0
  Cr  Cr4  1  0.17  0.29  0.17  1.0
  Ni  Ni5  1  0.0  0.0  0.0  1.0
  O  O6  1  0.27  0.27  0.27  1.0
  O  O7  1  0.27  0.19  0.19  1.0
  O  O8  1  0.19  0.19  0.27  1.0
  O  O9  1  0.19  0.27  0.19  1.0
  O  O10  1  0.32  0.32  0.32  1.0
  O  O11  1  0.32  0.38  0.38  1.0
  O  O12  1  0.38  0.38  0.32  1.0
  O  O13  1  0.38  0.32  0.38  1.0

data_ZnCr4NiO8
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   14.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZnCr4NiO8
_chemical_formula_sum   'Zn3 Cr12 Ni3 O24'
_cell_volume   455.06
_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
  Zn  Zn0  3  0.0  0.0  0.88  1.0
  Cr  Cr1  9  0.04  0.08  0.79  1.0
  Cr  Cr2  3  0.0  0.0  0.71  1.0
  Ni  Ni3  3  0.0  0.0  0.0  1.0
  O  O4  9  0.03  0.05  0.78  1.0
  O  O5  9  0.04  0.02  0.64  1.0
  O  O6  3  0.0  0.0  0.68  1.0
  O  O7  3  0.0  0.0  0.73  1.0

Zn Cr Cr Cr Cr Ni O O O O O O O O
Zn Cr Cr Cr Cr Ni O O O O O O O O 0 5 o o o 0 9 o o o 0 8 o o o 0 7 o o o 0 4 o o o 0 3 o o o 0 2 o o o 1 6 o o o 1 10 o o o 2 7 o o o 3 8 o o o 4 9 o o o 11 13 o o o 11 12 o o o 12 13 o o o 