data_MnOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.56
_cell_length_b   4.62
_cell_length_c   4.63
_cell_angle_alpha   90.0
_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   204.75
_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  0.38  0.59  0.08  1.0
  Mn  Mn1  1  0.18  0.59  0.08  1.0
  Mn  Mn2  1  0.0  0.35  0.42  1.0
  Mn  Mn3  1  0.96  0.03  0.4  1.0
  Mn  Mn4  1  0.78  0.27  0.1  1.0
  Mn  Mn5  1  0.6  0.03  0.4  1.0
  O  O6  1  0.63  0.28  0.76  1.0
  O  O7  1  0.93  0.28  0.76  1.0
  O  O8  1  0.0  0.89  0.2  1.0
  O  O9  1  0.41  0.34  0.44  1.0
  O  O10  1  0.15  0.34  0.44  1.0
  O  O11  1  0.78  0.73  0.88  1.0
  F  F12  1  0.78  0.61  0.62  1.0
  F  F13  1  0.31  0.21  0.28  1.0
  F  F14  1  0.26  0.21  0.28  1.0
  F  F15  1  0.0  0.01  0.3  1.0
  F  F16  1  0.53  0.42  0.96  1.0
  F  F17  1  0.04  0.42  0.96  1.0

data_MnOF
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.62
_cell_length_b   4.63
_cell_length_c   9.56
_cell_angle_alpha   90.0
_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   204.75
_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  0.03  0.4  0.6  1.0
  Mn  Mn1  1  0.03  0.4  0.96  1.0
  Mn  Mn2  1  0.27  0.1  0.78  1.0
  Mn  Mn3  1  0.35  0.42  0.0  1.0
  Mn  Mn4  1  0.59  0.08  0.18  1.0
  Mn  Mn5  1  0.59  0.08  0.38  1.0
  O  O6  1  0.28  0.76  0.63  1.0
  O  O7  1  0.28  0.76  0.93  1.0
  O  O8  1  0.34  0.44  0.15  1.0
  O  O9  1  0.34  0.44  0.41  1.0
  O  O10  1  0.73  0.88  0.78  1.0
  O  O11  1  0.89  0.2  0.0  1.0
  F  F12  1  0.01  0.3  0.0  1.0
  F  F13  1  0.21  0.28  0.26  1.0
  F  F14  1  0.21  0.28  0.31  1.0
  F  F15  1  0.42  0.96  0.04  1.0
  F  F16  1  0.42  0.96  0.53  1.0
  F  F17  1  0.61  0.62  0.78  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 13 o o o 0 1 o o o 0 16 o o - 0 9 o o o 1 17 o o - 1 10 o o o 1 14 o o o 2 3 - o o 2 7 - o o 2 15 o o o 2 10 o o o 2 4 - o o 3 15 + o o 3 4 o o o 4 5 o o o 4 16 o o - 4 6 o o - 4 11 o - - 4 11 o o - 4 15 + o o 4 8 + - o 4 17 + o - 4 12 o o - 4 7 o o - 5 9 o o o 5 6 o o o 6 16 o o o 7 17 + o o 8 15 o + o 9 13 o o o 10 14 o o o 11 12 o o o 13 14 o o o 