data_CrOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.75
_cell_length_b   3.06
_cell_length_c   11.85
_cell_angle_alpha   90.0
_cell_angle_beta   96.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrOF
_chemical_formula_sum   'Cr8 O8 F8'
_cell_volume   279.41
_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  0.99  0.77  0.16  1.0
  Cr  Cr1  1  0.63  0.3  0.07  1.0
  Cr  Cr2  1  0.29  0.77  0.35  1.0
  Cr  Cr3  1  0.56  0.77  0.86  1.0
  Cr  Cr4  1  0.89  0.3  0.92  1.0
  Cr  Cr5  1  0.16  0.3  0.43  1.0
  Cr  Cr6  1  0.82  0.77  0.71  1.0
  Cr  Cr7  1  0.46  0.3  0.62  1.0
  O  O8  1  0.93  0.77  0.97  1.0
  O  O9  1  0.64  0.77  0.28  1.0
  O  O10  1  0.53  0.3  0.4  1.0
  O  O11  1  0.64  0.3  0.63  1.0
  O  O12  1  0.81  0.77  0.15  1.0
  O  O13  1  0.92  0.77  0.37  1.0
  O  O14  1  0.81  0.3  0.5  1.0
  O  O15  1  0.51  0.3  0.81  1.0
  F  F16  1  0.56  0.3  0.34  1.0
  F  F17  1  0.52  0.3  0.06  1.0
  F  F18  1  0.41  0.77  0.05  1.0
  F  F19  1  0.08  0.3  0.6  1.0
  F  F20  1  0.37  0.77  0.18  1.0
  F  F21  1  0.04  0.3  0.73  1.0
  F  F22  1  0.93  0.77  0.72  1.0
  F  F23  1  0.89  0.77  0.43  1.0

data_CrOF
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.06
_cell_length_b   7.75
_cell_length_c   11.85
_cell_angle_alpha   96.29
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CrOF
_chemical_formula_sum   'Cr8 O8 F8'
_cell_volume   279.41
_cell_formula_units_Z   8
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.23  0.09  0.82  1.0
  Cr  Cr1  2  0.23  0.27  0.27  1.0
  Cr  Cr2  2  0.23  0.57  0.46  1.0
  Cr  Cr3  2  0.23  0.83  0.97  1.0
  O  O4  2  0.23  0.08  0.26  1.0
  O  O5  2  0.23  0.2  0.49  1.0
  O  O6  2  0.23  0.21  0.08  1.0
  O  O7  2  0.23  0.91  0.39  1.0
  F  F8  2  0.23  0.17  0.55  1.0
  F  F9  2  0.23  0.2  0.83  1.0
  F  F10  2  0.23  0.64  0.29  1.0
  F  F11  2  0.23  0.69  0.16  1.0

Cr Cr Cr Cr Cr Cr Cr Cr O O O O O O O O F F F F F F F F