data_TiOF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.8
_cell_length_b   3.8
_cell_length_c   7.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiOF2
_chemical_formula_sum   'Ti2 O2 F4'
_cell_volume   114.26
_cell_formula_units_Z   2
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
  Ti  Ti0  1  0.0  0.0  0.95  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  O  O2  1  0.9  0.0  0.95  1.0
  O  O3  1  0.0  0.9  0.0  1.0
  F  F4  1  0.9  0.0  0.0  1.0
  F  F5  1  0.0  0.9  0.95  1.0
  F  F6  1  0.0  0.0  0.92  1.0
  F  F7  1  0.0  0.0  0.97  1.0

data_TiOF2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.8
_cell_length_b   3.8
_cell_length_c   7.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiOF2
_chemical_formula_sum   'Ti2 O2 F4'
_cell_volume   114.26
_cell_formula_units_Z   2
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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.0  0.0  0.95  1.0
  O  O2  1  0.0  0.9  -0.0  1.0
  O  O3  1  0.9  0.0  0.95  1.0
  F  F4  1  0.0  0.0  0.92  1.0
  F  F5  1  0.0  0.0  0.97  1.0
  F  F6  1  0.0  0.9  0.95  1.0
  F  F7  1  0.9  0.0  0.0  1.0

Ti Ti O O F F F F