data_Cr2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.17
_cell_length_b   8.17
_cell_length_c   8.17
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2O3
_chemical_formula_sum   'Cr16 O24'
_cell_volume   420.2
_cell_formula_units_Z   8
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
  Cr  Cr0  1  0.72  0.0  0.0  1.0
  Cr  Cr1  1  0.0  0.0  0.72  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Cr  Cr3  1  0.0  0.72  0.0  1.0
  Cr  Cr4  1  0.36  0.72  0.0  1.0
  Cr  Cr5  1  0.64  0.72  0.72  1.0
  Cr  Cr6  1  1.0  0.72  0.36  1.0
  Cr  Cr7  1  0.72  0.0  0.36  1.0
  Cr  Cr8  1  0.72  0.64  0.72  1.0
  Cr  Cr9  1  0.0  0.36  0.72  1.0
  Cr  Cr10  1  0.0  0.08  1.0  1.0
  Cr  Cr11  1  0.72  0.36  1.0  1.0
  Cr  Cr12  1  0.72  0.72  0.64  1.0
  Cr  Cr13  1  1.0  0.0  0.08  1.0
  Cr  Cr14  1  0.36  1.0  0.72  1.0
  Cr  Cr15  1  0.08  1.0  0.0  1.0
  O  O16  1  0.4  0.73  0.84  1.0
  O  O17  1  0.32  0.45  0.84  1.0
  O  O18  1  0.4  0.98  0.13  1.0
  O  O19  1  0.32  0.27  0.13  1.0
  O  O20  1  0.84  0.4  0.73  1.0
  O  O21  1  0.59  0.4  0.45  1.0
  O  O22  1  0.59  0.32  0.73  1.0
  O  O23  1  0.84  0.32  0.45  1.0
  O  O24  1  0.73  0.84  0.4  1.0
  O  O25  1  0.98  0.13  0.4  1.0
  O  O26  1  0.45  0.59  0.4  1.0
  O  O27  1  0.27  0.87  0.4  1.0
  O  O28  1  0.73  0.59  0.32  1.0
  O  O29  1  0.98  0.87  0.32  1.0
  O  O30  1  0.45  0.84  0.32  1.0
  O  O31  1  0.27  0.13  0.32  1.0
  O  O32  1  0.13  0.32  0.27  1.0
  O  O33  1  0.87  0.32  0.98  1.0
  O  O34  1  0.13  0.4  0.98  1.0
  O  O35  1  0.87  0.4  0.27  1.0
  O  O36  1  0.32  0.98  0.87  1.0
  O  O37  1  0.4  0.27  0.87  1.0
  O  O38  1  0.4  0.45  0.59  1.0
  O  O39  1  0.32  0.73  0.59  1.0

data_Cr2O3
_symmetry_space_group_name_H-M   R3
_cell_length_a   13.35
_cell_length_b   13.35
_cell_length_c   8.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Cr2O3
_chemical_formula_sum   'Cr48 O72'
_cell_volume   1260.6
_cell_formula_units_Z   24
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  'x+2/3, y+1/3, z+1/3'
  5  '-y+2/3, x-y+1/3, z+1/3'
  6  '-x+y+2/3, -x+1/3, z+1/3'
  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'
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
  Cr  Cr0  9  0.0  0.64  0.36  1.0
  Cr  Cr1  9  0.02  0.97  0.69  1.0
  Cr  Cr2  9  0.03  0.33  0.69  1.0
  Cr  Cr3  9  0.05  0.02  0.02  1.0
  Cr  Cr4  9  0.09  0.19  0.91  1.0
  Cr  Cr5  3  0.0  0.0  0.0  1.0
  O  O6  9  0.03  0.58  0.85  1.0
  O  O7  9  0.03  0.92  0.24  1.0
  O  O8  9  0.04  0.81  0.55  1.0
  O  O9  9  0.07  0.26  0.66  1.0
  O  O10  9  0.11  0.03  0.48  1.0
  O  O11  9  0.11  0.36  0.2  1.0
  O  O12  9  0.15  0.44  0.84  1.0
  O  O13  9  0.15  0.74  0.72  1.0

Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr O O O O O O O O O O O O O O O O O O O O O O O O
Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr O O O O O O O O O O O O O O O O O O O O O O O O 0 16 o - - 0 33 o o - 0 5 o - - 0 2 + o o 0 13 o o o 0 10 + o - 1 24 - - o 1 12 - - o 1 10 o o o 1 36 o - o 1 15 o - + 1 2 o o + 2 10 o o - 2 13 - o o 2 15 o - o 2 3 o - o 2 19 o o o 2 31 o o o 2 32 o o o 3 8 - o - 3 15 o o o 3 13 - + o 3 29 - o o 3 20 - o - 4 16 o o - 4 17 o o - 4 18 o o o 4 30 o o o 5 12 o o o 5 8 o o o 5 21 o o o 5 26 o o o 5 38 o o o 6 29 o o o 6 27 + o o 6 28 o o o 6 35 o o o 7 24 o - o 7 23 o o o 7 25 o o o 7 30 o - o 8 12 o o o 8 21 o o o 8 26 o o o 8 38 o o o 9 20 - o o 9 17 o o o 9 23 - o o 9 34 o o o 10 19 o o + 10 31 o o + 10 32 o o + 11 33 o o o 11 22 o o o 11 35 o o + 11 37 o o o 12 21 o o o 12 26 o o o 12 38 o o o 13 19 + o o 13 31 + o o 13 32 + o o 14 36 o o o 14 27 o o o 14 37 o + o 14 39 o o o 15 19 o + o 15 31 o + o 15 32 o + o 16 17 o o o 16 38 o o o 16 39 o o o 17 34 o o o 17 37 o o o 17 38 o o o 18 36 o o - 18 30 o o o 18 19 o + o 18 31 o + o 19 34 o o - 19 32 o o o 19 26 o o o 19 36 o - - 19 31 o o o 19 37 o o - 19 21 o o o 20 21 o o o 20 22 o o o 20 23 o o o 21 31 o o o 21 26 o o o 21 38 o o o 21 23 o o o 21 22 o o o 21 28 o o o 22 37 o o o 22 38 o o o 23 35 o o o 23 25 o o o 24 26 o o o 24 28 o o o 24 30 o o o 25 29 o - o 25 31 + o o 25 32 + o o 26 32 o o o 26 30 o o o 26 39 o o o 26 38 o o o 26 28 o o o 27 31 o + o 27 29 - o o 27 30 o o o 27 39 o o o 28 35 o o o 29 31 + + o 31 32 o o o 31 38 o o o 32 34 o o - 32 33 - o - 32 35 - o o 32 38 o o o 33 34 + o o 33 35 o o + 36 37 o + o 38 39 o o o 