data_K2ZrF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.72
_cell_length_b   6.72
_cell_length_c   7.1
_cell_angle_alpha   90.07
_cell_angle_beta   90.07
_cell_angle_gamma   120.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2ZrF6
_chemical_formula_sum   'K4 Zr2 F12'
_cell_volume   275.48
_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
  K  K0  1  0.19  0.15  0.57  1.0
  K  K1  1  0.44  0.15  0.07  1.0
  K  K2  1  0.45  0.85  0.52  1.0
  K  K3  1  0.2  0.85  0.02  1.0
  Zr  Zr4  1  0.32  0.7  0.32  1.0
  Zr  Zr5  1  0.32  0.3  0.77  1.0
  F  F6  1  0.59  0.31  0.31  1.0
  F  F7  1  0.06  0.31  0.23  1.0
  F  F8  1  0.05  0.69  0.78  1.0
  F  F9  1  0.58  0.69  0.86  1.0
  F  F10  1  0.37  0.21  0.52  1.0
  F  F11  1  0.26  0.21  0.13  1.0
  F  F12  1  0.72  0.19  0.49  1.0
  F  F13  1  0.92  0.19  0.06  1.0
  F  F14  1  0.92  0.81  0.6  1.0
  F  F15  1  0.72  0.81  0.04  1.0
  F  F16  1  0.38  0.79  0.97  1.0
  F  F17  1  0.27  0.79  0.58  1.0

data_K2ZrF6
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.66
_cell_length_b   6.72
_cell_length_c   7.1
_cell_angle_alpha   89.93
_cell_angle_beta   89.86
_cell_angle_gamma   60.29
_symmetry_Int_Tables_number   2
_chemical_formula_structural   K2ZrF6
_chemical_formula_sum   'K4 Zr2 F12'
_cell_volume   275.48
_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
  K  K0  2  0.15  0.72  0.98  1.0
  K  K1  2  0.15  0.97  0.48  1.0
  Zr  Zr2  2  0.3  0.7  0.77  1.0
  F  F3  2  0.19  0.21  0.06  1.0
  F  F4  2  0.19  0.41  0.49  1.0
  F  F5  2  0.21  0.72  0.42  1.0
  F  F6  2  0.21  0.84  0.03  1.0
  F  F7  2  0.31  0.43  0.31  1.0
  F  F8  2  0.31  0.96  0.23  1.0

K K K K Zr Zr F F F F F F F F F F F F
K K K K Zr Zr F F F F F F F F F F F F 0 10 o o o 0 5 o o o 0 14 - - o 1 3 o - o 1 11 o o o 1 6 o o o 2 17 o o o 2 4 o o o 2 12 o + o 3 16 o o - 3 8 o o - 4 17 o o o 5 10 o o o 6 10 o o o 6 12 o o o 7 13 - o o 8 14 - o o 8 17 o o o 9 15 o o + 