data_MnOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   3.06
_cell_length_c   14.33
_cell_angle_alpha   90.0
_cell_angle_beta   96.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnOF
_chemical_formula_sum   'Mn6 O6 F6'
_cell_volume   210.09
_cell_formula_units_Z   6
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
  Mn  Mn0  1  0.64  0.0  0.21  1.0
  Mn  Mn1  1  0.5  0.0  0.75  1.0
  Mn  Mn2  1  0.59  0.0  0.49  1.0
  Mn  Mn3  1  0.27  0.53  0.4  1.0
  Mn  Mn4  1  0.55  0.53  0.1  1.0
  Mn  Mn5  1  0.82  0.53  0.84  1.0
  O  O6  1  0.45  0.53  0.32  1.0
  O  O7  1  0.47  0.0  0.46  1.0
  O  O8  1  0.03  0.0  0.93  1.0
  O  O9  1  0.75  0.0  0.18  1.0
  O  O10  1  0.08  0.0  0.32  1.0
  O  O11  1  0.34  0.0  0.06  1.0
  F  F12  1  0.52  0.53  0.84  1.0
  F  F13  1  0.81  0.53  0.63  1.0
  F  F14  1  0.88  0.0  0.79  1.0
  F  F15  1  0.01  0.53  0.8  1.0
  F  F16  1  0.29  0.53  0.64  1.0
  F  F17  1  0.54  0.53  0.46  1.0

data_MnOF
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.82
_cell_length_c   14.33
_cell_angle_alpha   96.51
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnOF
_chemical_formula_sum   'Mn6 O6 F6'
_cell_volume   210.09
_cell_formula_units_Z   6
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
  Mn  Mn0  1  0.0  0.36  0.79  1.0
  Mn  Mn1  1  0.0  0.41  0.51  1.0
  Mn  Mn2  1  0.0  0.5  0.25  1.0
  Mn  Mn3  1  0.47  0.18  0.16  1.0
  Mn  Mn4  1  0.47  0.45  0.9  1.0
  Mn  Mn5  1  0.47  0.73  0.6  1.0
  O  O6  1  0.0  0.25  0.82  1.0
  O  O7  1  0.0  0.53  0.54  1.0
  O  O8  1  0.0  0.66  0.94  1.0
  O  O9  1  0.0  0.92  0.68  1.0
  O  O10  1  0.0  0.97  0.07  1.0
  O  O11  1  0.47  0.55  0.68  1.0
  F  F12  1  0.0  0.12  0.21  1.0
  F  F13  1  0.47  0.19  0.37  1.0
  F  F14  1  0.47  0.46  0.54  1.0
  F  F15  1  0.47  0.48  0.16  1.0
  F  F16  1  0.47  0.71  0.36  1.0
  F  F17  1  0.47  0.99  0.2  1.0

Mn Mn Mn Mn Mn Mn O O O O O O F F F F F F
Mn Mn Mn Mn Mn Mn O O O O O O F F F F F F 0 9 o o o 0 4 o o o 0 4 o - o 0 10 + o o 1 16 o - o 1 16 o o o 1 12 o - o 1 12 o o o 1 5 o - o 1 14 o o o 1 13 o o o 1 13 o - o 2 7 o o o 2 13 o o o 2 13 o - o 2 17 o o o 2 17 o - o 3 6 o o o 3 17 o o o 3 10 o + o 3 10 o o o 4 11 o o o 4 11 o + o 4 9 o o o 4 9 o + o 5 15 + o o 5 8 + + o 5 8 + o o 5 12 o o o 5 13 o o o 5 14 o + o 5 14 o o o 6 10 o + o 6 10 o o o 7 10 o o o 7 17 o o o 7 17 o - o 8 15 o - o 8 15 o o o 8 14 - o o 8 11 o o + 9 10 + o o 13 17 o o o 13 16 o o o 13 16 + o o 13 14 o o o 13 14 o + o 13 13 o + o 13 15 + o o 14 15 + - o 14 15 + o o 