data_NaZr2TiF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   7.73
_cell_angle_alpha   111.02
_cell_angle_beta   111.02
_cell_angle_gamma   72.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZr2TiF11
_chemical_formula_sum   'Na1 Zr2 Ti1 F11'
_cell_volume   209.83
_cell_formula_units_Z   1
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
  Na  Na11  1  0.8  0.0  0.46  1.0
  Zr  Zr13  1  0.49  0.0  0.06  1.0
  Zr  Zr14  1  0.12  0.0  0.86  1.0
  Ti  Ti12  1  0.53  0.0  0.0  1.0
  F  F0  1  0.8  0.83  0.46  1.0
  F  F1  1  0.8  0.17  0.46  1.0
  F  F2  1  0.78  0.0  0.17  1.0
  F  F3  1  0.86  0.67  0.58  1.0
  F  F4  1  0.86  0.33  0.58  1.0
  F  F5  1  0.34  0.0  0.93  1.0
  F  F6  1  0.0  0.0  0.0  1.0
  F  F7  1  0.26  0.0  0.99  1.0
  F  F8  1  0.74  0.67  0.34  1.0
  F  F9  1  0.74  0.33  0.34  1.0
  F  F10  1  0.83  0.0  0.75  1.0

data_NaZr2TiF11
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   7.73
_cell_angle_alpha   68.98
_cell_angle_beta   68.98
_cell_angle_gamma   72.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZr2TiF11
_chemical_formula_sum   'Na1 Zr2 Ti1 F11'
_cell_volume   209.83
_cell_formula_units_Z   1
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
  Na  Na0  1  0.2  0.0  0.46  1.0
  Zr  Zr1  1  0.51  0.0  0.06  1.0
  Zr  Zr2  1  0.88  0.0  0.86  1.0
  Ti  Ti3  1  0.47  0.0  0.0  1.0
  F  F4  1  0.0  0.0  0.0  1.0
  F  F5  1  0.14  0.33  0.58  1.0
  F  F6  1  0.14  0.67  0.58  1.0
  F  F7  1  0.17  0.0  0.75  1.0
  F  F8  1  0.2  0.17  0.46  1.0
  F  F9  1  0.2  0.83  0.46  1.0
  F  F10  1  0.22  0.0  0.17  1.0
  F  F11  1  0.26  0.33  0.34  1.0
  F  F12  1  0.26  0.67  0.34  1.0
  F  F13  1  0.66  0.0  0.93  1.0
  F  F14  1  0.74  0.0  0.99  1.0

Na Zr Zr Ti F F F F F F F F F F F