#------------------------------------------------------------------------------
#$Date: 2019-11-23 15:58:31 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233916 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/93/4349386.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4349386
loop_
_publ_author_name
'Sadikin, Yolanda'
'Schouwink, Pascal'
'Brighi, Matteo'
'Łodziana, Zbigniew'
'Černý, Radovan'
_publ_section_title
;
 Modified Anion Packing of Na₂B₁₂H₁₂ in
 Close to Room Temperature Superionic Conductors.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5006
_journal_page_last               5016
_journal_paper_doi               10.1021/acs.inorgchem.7b00013
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'B24 H24 K2 Na2'
_chemical_formula_weight         407.81
_chemical_name_mineral           ?c1-NaK(B12H12)?
_space_group_IT_number           202
_space_group_name_Hall           '-F 2 2 3'
_space_group_name_H-M_alt        'F m -3'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F m -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6477(6)
_cell_length_b                   10.6477(6)
_cell_length_c                   10.6477(6)
_cell_measurement_temperature    300
_cell_volume                     1207.17(12)
_diffrn_ambient_temperature      300
_diffrn_detector_type            Pilatus
_diffrn_measurement_device_type  'one-axis goniometer'
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.00376
_pd_meas_2theta_range_max        36
_pd_meas_2theta_range_min        3.599
_pd_meas_number_of_points        8618
_pd_meas_scan_method             fixed
_pd_proc_2theta_range_inc        0.004
_pd_proc_2theta_range_max        36
_pd_proc_2theta_range_min        3.599
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_profile_function     TCHZ
_pd_proc_ls_prof_R_factor        0.45
_pd_proc_ls_prof_wR_expected     0.01
_pd_proc_ls_prof_wR_factor       0.32
_pd_spec_mounting                ' capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   34.
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     101
_refine_ls_R_I_factor            0.04
_cod_data_source_file            c1-NaK(B12H12)_Rietveld_300K.cif
_cod_data_source_block           c1-NaK(B12H12)
_cod_original_cell_volume        1207.16(19)
_cod_original_sg_symbol_H-M      Fm-3
_cod_original_formula_sum        'B24  H24 K2 Na2'
_cod_database_code               4349386
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, z '
'-x, y, -z '
'-x, y, z '
'-y, -z, -x '
'-y, -z, x '
'-y, z, -x '
'-y, z, x '
'-z, -x, -y '
'-z, -x, y '
'-z, x, -y '
'-z, x, y '
'z, -x, -y '
'z, -x, y '
'z, x, -y '
'z, x, y '
'y, -z, -x '
'y, -z, x '
'y, z, -x '
'y, z, x '
'x, -y, -z '
'x, -y, z '
'x, y, -z '
'-x, -y, -z '
'x+1/2, y+1/2, z '
'-x+1/2, -y+1/2, z '
'-x+1/2, y+1/2, -z '
'-x+1/2, y+1/2, z '
'-y+1/2, -z+1/2, -x '
'-y+1/2, -z+1/2, x '
'-y+1/2, z+1/2, -x '
'-y+1/2, z+1/2, x '
'-z+1/2, -x+1/2, -y '
'-z+1/2, -x+1/2, y '
'-z+1/2, x+1/2, -y '
'-z+1/2, x+1/2, y '
'z+1/2, -x+1/2, -y '
'z+1/2, -x+1/2, y '
'z+1/2, x+1/2, -y '
'z+1/2, x+1/2, y '
'y+1/2, -z+1/2, -x '
'y+1/2, -z+1/2, x '
'y+1/2, z+1/2, -x '
'y+1/2, z+1/2, x '
'x+1/2, -y+1/2, -z '
'x+1/2, -y+1/2, z '
'x+1/2, y+1/2, -z '
'-x+1/2, -y+1/2, -z '
'x+1/2, y, z+1/2 '
'-x+1/2, -y, z+1/2 '
'-x+1/2, y, -z+1/2 '
'-x+1/2, y, z+1/2 '
'-y+1/2, -z, -x+1/2 '
'-y+1/2, -z, x+1/2 '
'-y+1/2, z, -x+1/2 '
'-y+1/2, z, x+1/2 '
'-z+1/2, -x, -y+1/2 '
'-z+1/2, -x, y+1/2 '
'-z+1/2, x, -y+1/2 '
'-z+1/2, x, y+1/2 '
'z+1/2, -x, -y+1/2 '
'z+1/2, -x, y+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, -z, x+1/2 '
'y+1/2, z, -x+1/2 '
'y+1/2, z, x+1/2 '
'x+1/2, -y, -z+1/2 '
'x+1/2, -y, z+1/2 '
'x+1/2, y, -z+1/2 '
'-x+1/2, -y, -z+1/2 '
'x, y+1/2, z+1/2 '
'-x, -y+1/2, z+1/2 '
'-x, y+1/2, -z+1/2 '
'-x, y+1/2, z+1/2 '
'-y, -z+1/2, -x+1/2 '
'-y, -z+1/2, x+1/2 '
'-y, z+1/2, -x+1/2 '
'-y, z+1/2, x+1/2 '
'-z, -x+1/2, -y+1/2 '
'-z, -x+1/2, y+1/2 '
'-z, x+1/2, -y+1/2 '
'-z, x+1/2, y+1/2 '
'z, -x+1/2, -y+1/2 '
'z, -x+1/2, y+1/2 '
'z, x+1/2, -y+1/2 '
'z, x+1/2, y+1/2 '
'y, -z+1/2, -x+1/2 '
'y, -z+1/2, x+1/2 '
'y, z+1/2, -x+1/2 '
'y, z+1/2, x+1/2 '
'x, -y+1/2, -z+1/2 '
'x, -y+1/2, z+1/2 '
'x, y+1/2, -z+1/2 '
'-x, -y+1/2, -z+1/2 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
K K 8 0.25 0.25 0.25 0.5(2) 2(12)
Na Na 8 0.25 0.25 0.25 0.5(2) 2(20)
B12 B 48 0.0854528 0 0.138581 1 10.0(8)
H23 H 48 0.14669 0 0.237913 1 10.0(8)
loop_
_diffrn_radiation_type
_diffrn_radiation_wavelength
synchrotron 0.81984
