data_CsZrOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   7.22
_cell_length_c   8.43
_cell_angle_alpha   71.55
_cell_angle_beta   79.93
_cell_angle_gamma   84.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsZrOF5
_chemical_formula_sum   'Cs2 Zr2 O2 F10'
_cell_volume   302.7
_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
  Cs  Cs0  1  0.38  0.44  0.75  1.0
  Cs  Cs1  1  0.13  0.28  0.15  1.0
  Zr  Zr2  1  0.44  0.75  0.7  1.0
  Zr  Zr3  1  0.08  0.98  0.21  1.0
  O  O4  1  0.1  0.38  0.74  1.0
  O  O5  1  0.42  0.34  0.16  1.0
  F  F6  1  0.25  0.55  0.18  1.0
  F  F7  1  0.26  0.17  0.73  1.0
  F  F8  1  0.99  0.27  0.55  1.0
  F  F9  1  0.53  0.45  0.36  1.0
  F  F10  1  0.78  0.17  0.98  1.0
  F  F11  1  0.74  0.55  0.92  1.0
  F  F12  1  0.28  0.65  0.63  1.0
  F  F13  1  0.24  0.07  0.27  1.0
  F  F14  1  0.65  0.98  0.1  1.0
  F  F15  1  0.86  0.75  0.8  1.0

data_CsZrOF5
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.33
_cell_length_b   7.22
_cell_length_c   8.43
_cell_angle_alpha   71.55
_cell_angle_beta   79.93
_cell_angle_gamma   84.32
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CsZrOF5
_chemical_formula_sum   'Cs2 Zr2 O2 F10'
_cell_volume   302.7
_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
  Cs  Cs0  2  0.12  0.08  0.3  1.0
  Zr  Zr1  2  0.18  0.39  0.24  1.0
  O  O2  2  0.16  0.98  0.71  1.0
  F  F3  2  0.01  0.81  0.28  1.0
  F  F4  2  0.02  0.29  0.18  1.0
  F  F5  2  0.27  0.09  0.9  1.0
  F  F6  2  0.39  0.62  0.65  1.0
  F  F7  2  0.48  0.19  0.47  1.0

Cs Cs Zr Zr O O F F F F F F F F F F