# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018


data_a

_diffrn_radiation_probe  x-ray
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_pd_spec_mount_mode reflection
_pd_meas_scan_method step
 loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
 1.5406    1.0000
 1.5443    0.5000
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_diffrn_radiation_monochromator none

_chemical_name_mineral
;
;

_symmetry_space_group_name_H-M Fm-3m

_symmetry_cell_setting cubic
_symmetry_space_group_name_hall 
;
-F 4 2 3
;

_cell_length_a  8.253197(36)
_cell_length_b  8.253197(36)
_cell_length_c  8.253197(36)
_cell_angle_alpha 90
_cell_angle_beta  90
_cell_angle_gamma 90
_cell_volume 562.1687(74)
_chemical_formula_moiety
;
F12 Ga2, 4(K), 2(Na)
;
_chemical_formula_sum
;
F12 Ga2 K4 Na2
;

_chemical_formula_weight  569.82
_cell_formula_units_Z 2
_exptl_crystal_density_diffrn  3.366177

_exptl_absorpt_coefficient_mu  21.234

_cell_measurement_temperature  300
_diffrn_ambient_temperature  300


_pd_char_colour
;
colourless
;

_cell_measurement_reflns_used 104
_cell_measurement_theta_min 5.0042
_cell_measurement_theta_max 69.9933
_pd_proc_number_of_points 9998.32308
_pd_meas_2theta_range_min 10.0084
_pd_meas_2theta_range_max 139.9866
_pd_meas_2theta_range_inc 0.013

_pd_proc_ls_profile_function PearsonVII
_pd_proc_ls_pref_orient_corr
;
no preferred orientation
;

_refine_ls_shift/su_max  0.01000
_refine_ls_R_I_factor 2.02
_pd_proc_ls_prof_wR_factor 6.124
_pd_proc_ls_prof_R_factor 4.544
_pd_proc_ls_prof_wR_expected 4.587
_refine_ls_goodness_of_fit_all 1.335
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-y, x, z'
 '-x, -y, z'
 'y, -x, z'
 'x, -z, y'
 'x, -y, -z'
 'x, z, -y'
 'z, y, -x'
 '-x, y, -z'
 '-z, y, x'
 'z, x, y'
 'y, z, x'
 '-y, -z, x'
 'z, -x, -y'
 '-y, z, -x'
 '-z, -x, y'
 '-z, x, -y'
 'y, -z, -x'
 'y, x, -z'
 '-y, -x, -z'
 '-x, z, y'
 '-x, -z, -y'
 'z, -y, x'
 '-z, -y, -x'
 '-x, -y, -z'
 'y, -x, -z'
 'x, y, -z'
 '-y, x, -z'
 '-x, z, -y'
 '-x, y, z'
 '-x, -z, y'
 '-z, -y, x'
 'x, -y, z'
 'z, -y, -x'
 '-z, -x, -y'
 '-y, -z, -x'
 'y, z, -x'
 '-z, x, y'
 'y, -z, x'
 'z, x, -y'
 'z, -x, y'
 '-y, z, x'
 '-y, -x, z'
 'y, x, z'
 'x, -z, -y'
 'x, z, y'
 '-z, y, -x'
 'z, y, x'
 'x, 1/2+y, 1/2+z'
 '-y, 1/2+x, 1/2+z'
 '-x, 1/2-y, 1/2+z'
 'y, 1/2-x, 1/2+z'
 'x, 1/2-z, 1/2+y'
 'x, 1/2-y, 1/2-z'
 'x, 1/2+z, 1/2-y'
 'z, 1/2+y, 1/2-x'
 '-x, 1/2+y, 1/2-z'
 '-z, 1/2+y, 1/2+x'
 'z, 1/2+x, 1/2+y'
 'y, 1/2+z, 1/2+x'
 '-y, 1/2-z, 1/2+x'
 'z, 1/2-x, 1/2-y'
 '-y, 1/2+z, 1/2-x'
 '-z, 1/2-x, 1/2+y'
 '-z, 1/2+x, 1/2-y'
 'y, 1/2-z, 1/2-x'
 'y, 1/2+x, 1/2-z'
 '-y, 1/2-x, 1/2-z'
 '-x, 1/2+z, 1/2+y'
 '-x, 1/2-z, 1/2-y'
 'z, 1/2-y, 1/2+x'
 '-z, 1/2-y, 1/2-x'
 '-x, 1/2-y, 1/2-z'
 'y, 1/2-x, 1/2-z'
 'x, 1/2+y, 1/2-z'
 '-y, 1/2+x, 1/2-z'
 '-x, 1/2+z, 1/2-y'
 '-x, 1/2+y, 1/2+z'
 '-x, 1/2-z, 1/2+y'
 '-z, 1/2-y, 1/2+x'
 'x, 1/2-y, 1/2+z'
 'z, 1/2-y, 1/2-x'
 '-z, 1/2-x, 1/2-y'
 '-y, 1/2-z, 1/2-x'
 'y, 1/2+z, 1/2-x'
 '-z, 1/2+x, 1/2+y'
 'y, 1/2-z, 1/2+x'
 'z, 1/2+x, 1/2-y'
 'z, 1/2-x, 1/2+y'
 '-y, 1/2+z, 1/2+x'
 '-y, 1/2-x, 1/2+z'
 'y, 1/2+x, 1/2+z'
 'x, 1/2-z, 1/2-y'
 'x, 1/2+z, 1/2+y'
 '-z, 1/2+y, 1/2-x'
 'z, 1/2+y, 1/2+x'
 '1/2+x, y, 1/2+z'
 '1/2-y, x, 1/2+z'
 '1/2-x, -y, 1/2+z'
 '1/2+y, -x, 1/2+z'
 '1/2+x, -z, 1/2+y'
 '1/2+x, -y, 1/2-z'
 '1/2+x, z, 1/2-y'
 '1/2+z, y, 1/2-x'
 '1/2-x, y, 1/2-z'
 '1/2-z, y, 1/2+x'
 '1/2+z, x, 1/2+y'
 '1/2+y, z, 1/2+x'
 '1/2-y, -z, 1/2+x'
 '1/2+z, -x, 1/2-y'
 '1/2-y, z, 1/2-x'
 '1/2-z, -x, 1/2+y'
 '1/2-z, x, 1/2-y'
 '1/2+y, -z, 1/2-x'
 '1/2+y, x, 1/2-z'
 '1/2-y, -x, 1/2-z'
 '1/2-x, z, 1/2+y'
 '1/2-x, -z, 1/2-y'
 '1/2+z, -y, 1/2+x'
 '1/2-z, -y, 1/2-x'
 '1/2-x, -y, 1/2-z'
 '1/2+y, -x, 1/2-z'
 '1/2+x, y, 1/2-z'
 '1/2-y, x, 1/2-z'
 '1/2-x, z, 1/2-y'
 '1/2-x, y, 1/2+z'
 '1/2-x, -z, 1/2+y'
 '1/2-z, -y, 1/2+x'
 '1/2+x, -y, 1/2+z'
 '1/2+z, -y, 1/2-x'
 '1/2-z, -x, 1/2-y'
 '1/2-y, -z, 1/2-x'
 '1/2+y, z, 1/2-x'
 '1/2-z, x, 1/2+y'
 '1/2+y, -z, 1/2+x'
 '1/2+z, x, 1/2-y'
 '1/2+z, -x, 1/2+y'
 '1/2-y, z, 1/2+x'
 '1/2-y, -x, 1/2+z'
 '1/2+y, x, 1/2+z'
 '1/2+x, -z, 1/2-y'
 '1/2+x, z, 1/2+y'
 '1/2-z, y, 1/2-x'
 '1/2+z, y, 1/2+x'
 '1/2+x, 1/2+y, z'
 '1/2-y, 1/2+x, z'
 '1/2-x, 1/2-y, z'
 '1/2+y, 1/2-x, z'
 '1/2+x, 1/2-z, y'
 '1/2+x, 1/2-y, -z'
 '1/2+x, 1/2+z, -y'
 '1/2+z, 1/2+y, -x'
 '1/2-x, 1/2+y, -z'
 '1/2-z, 1/2+y, x'
 '1/2+z, 1/2+x, y'
 '1/2+y, 1/2+z, x'
 '1/2-y, 1/2-z, x'
 '1/2+z, 1/2-x, -y'
 '1/2-y, 1/2+z, -x'
 '1/2-z, 1/2-x, y'
 '1/2-z, 1/2+x, -y'
 '1/2+y, 1/2-z, -x'
 '1/2+y, 1/2+x, -z'
 '1/2-y, 1/2-x, -z'
 '1/2-x, 1/2+z, y'
 '1/2-x, 1/2-z, -y'
 '1/2+z, 1/2-y, x'
 '1/2-z, 1/2-y, -x'
 '1/2-x, 1/2-y, -z'
 '1/2+y, 1/2-x, -z'
 '1/2+x, 1/2+y, -z'
 '1/2-y, 1/2+x, -z'
 '1/2-x, 1/2+z, -y'
 '1/2-x, 1/2+y, z'
 '1/2-x, 1/2-z, y'
 '1/2-z, 1/2-y, x'
 '1/2+x, 1/2-y, z'
 '1/2+z, 1/2-y, -x'
 '1/2-z, 1/2-x, -y'
 '1/2-y, 1/2-z, -x'
 '1/2+y, 1/2+z, -x'
 '1/2-z, 1/2+x, y'
 '1/2+y, 1/2-z, x'
 '1/2+z, 1/2+x, -y'
 '1/2+z, 1/2-x, y'
 '1/2-y, 1/2+z, x'
 '1/2-y, 1/2-x, z'
 '1/2+y, 1/2+x, z'
 '1/2+x, 1/2-z, -y'
 '1/2+x, 1/2+z, y'
 '1/2-z, 1/2+y, -x'
 '1/2+z, 1/2+y, x'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
K K 0.25 0.25 0.25 1 1.662(16)
Na Na 0.5 0.5 0.5 1 1.218(26)
Ga Ga 0 0 0 1 0.767(16)
F F 0.22847(11) 0 0 1 1.759(22)


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
K F 2.92340(10)  .
Na F 2.2410(9) 49_555
Ga F 1.88561(91)  .

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
F K F 54.27(2) 1_555 2_555
F K F 65.647(22) 1_555 104_555
K Na F 125.26(15) 2_655 116_565
F Na F 90.1(23) 49_555 98_555
F Ga F 90.1(20) 1_555 2_555
