data_YSeO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44
_cell_length_b   7.11
_cell_length_c   6.63
_cell_angle_alpha   90.0
_cell_angle_beta   96.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YSeO3F
_chemical_formula_sum   'Y2 Se2 O6 F2'
_cell_volume   208.16
_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
  Y  Y0  1  0.95  0.78  0.19  1.0
  Y  Y1  1  0.78  0.33  0.4  1.0
  Se  Se2  1  0.42  0.33  0.62  1.0
  Se  Se3  1  0.32  0.78  0.98  1.0
  O  O4  1  0.92  0.78  0.49  1.0
  O  O5  1  0.81  0.33  0.1  1.0
  O  O6  1  0.01  0.08  0.47  1.0
  O  O7  1  0.72  0.53  0.13  1.0
  O  O8  1  0.72  0.03  0.13  1.0
  O  O9  1  0.01  0.58  0.47  1.0
  F  F10  1  0.72  0.78  0.28  1.0
  F  F11  1  0.01  0.33  0.31  1.0

data_YSeO3F
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.44
_cell_length_b   6.63
_cell_length_c   7.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.12
_symmetry_Int_Tables_number   2
_chemical_formula_structural   YSeO3F
_chemical_formula_sum   'Y2 Se2 O6 F2'
_cell_volume   208.16
_cell_formula_units_Z   2
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
  Y  Y0  2  0.08  0.39  0.22  1.0
  Se  Se1  2  0.45  0.18  0.22  1.0
  O  O2  2  0.05  0.69  0.22  1.0
  O  O3  2  0.15  0.67  0.53  1.0
  O  O4  2  0.15  0.67  0.03  1.0
  F  F5  2  0.15  0.52  0.78  1.0

Y Y Se Se O O O O O O F F
Y Y Se Se O O O O O O F F 0 10 o o o 0 3 + o - 0 8 o + o 1 11 + o o 1 2 o o o 1 6 + o o 2 6 o o o 2 11 o o o 2 9 o o o 3 7 o o + 3 8 o + + 3 10 o o + 4 10 o o o 4 9 + o o 4 6 + + o 5 7 o o o 5 11 + o o 5 8 o o o 6 8 - o o 6 11 o o o 8 10 o - o 