data_CsNbF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   96.11
_cell_angle_beta   96.11
_cell_angle_gamma   96.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsNbF6
_chemical_formula_sum   'Cs1 Nb1 F6'
_cell_volume   159.36
_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
  Cs  Cs0  1  0.0  0.0  0.19  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  F  F2  1  0.92  0.74  0.45  1.0
  F  F3  1  0.63  0.16  0.45  1.0
  F  F4  1  0.55  0.9  0.93  1.0
  F  F5  1  0.37  0.84  0.93  1.0
  F  F6  1  0.08  0.26  0.93  1.0
  F  F7  1  0.45  0.1  0.45  1.0

data_CsNbF6
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   96.11
_cell_angle_beta   96.11
_cell_angle_gamma   96.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsNbF6
_chemical_formula_sum   'Cs1 Nb1 F6'
_cell_volume   159.36
_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
  Cs  Cs0  1  0.0  0.0  0.19  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  F  F2  1  0.08  0.26  0.93  1.0
  F  F3  1  0.37  0.84  0.93  1.0
  F  F4  1  0.45  0.1  0.45  1.0
  F  F5  1  0.55  0.9  0.93  1.0
  F  F6  1  0.63  0.16  0.45  1.0
  F  F7  1  0.92  0.74  0.45  1.0

Cs Nb F F F F F F
Cs Nb F F F F F F 0 1 o o o 0 2 - - o 1 6 o o - 3 7 o o o 4 5 o o o 