#------------------------------------------------------------------------------
#$Date: 2016-07-15 13:04:02 +0300 (Fri, 15 Jul 2016) $
#$Revision: 184482 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/52/2105207.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2105207
loop_
_publ_author_name
'Voronin, Vladimir I.'
'Shekhtman, Georgi Sh.'
'Blatov, Vladislav A.'
_publ_section_title
;
 The natural tiling approach to cation conductivity in KAlO₂ polymorphs
;
_journal_coeditor_code           KD5061
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              356
_journal_page_last               363
_journal_paper_doi               10.1107/S0108768112027462
_journal_volume                  68
_journal_year                    2012
_chemical_formula_sum            'Al K O2'
_chemical_formula_weight         98.08
_chemical_name_systematic        ' ?'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   7.8179(5)
_cell_length_b                   7.8179(5)
_cell_length_c                   7.8179(5)
_cell_measurement_temperature    923
_cell_volume                     477.83(5)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      923
_diffrn_measurement_device_type  'HPRT neutron'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.88570
_exptl_crystal_density_diffrn    2.723
_pd_instr_location               ' 'PSI, Switzerland''
_pd_meas_2theta_range_inc        0.100000
_pd_meas_2theta_range_max        164.89999
_pd_meas_2theta_range_min        4.60000
_pd_meas_number_of_points        1604
_pd_proc_2theta_range_inc        0.100000
_pd_proc_2theta_range_max        164.8395
_pd_proc_2theta_range_min        4.5395
_pd_proc_ls_background_function  'linear interpolation'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        4.6247
_pd_proc_ls_prof_wR_expected     4.8976
_pd_proc_ls_prof_wR_factor       6.1532
_pd_proc_wavelength              1.885700
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.3356
_refine_ls_number_parameters     32
_refine_ls_number_reflns         24
_refine_ls_number_restraints     0
_cod_data_source_file            kd5061.cif
_cod_data_source_block           KAlO2_923
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'F D -3 M'
_cod_database_code               2105207
loop_
_symmetry_equiv_pos_as_xyz
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x+3/4,-z+1/2,y+1/4
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
AL Al1 0.12500 0.12500 0.12500 0.0293(11) Uiso 1.00000
K K1 0.37500 0.37500 0.37500 0.0677(18) Uiso 1.00000
O O2 0.036(10) -0.048(4) 0.01(3) 0.035(5) Uiso 0.08333
loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
AL 0.34490 V.F._Sears_Neutron_News_3_26_(1992)
K 0.36700 V.F._Sears_Neutron_News_3_26_(1992)
O 0.58030 V.F._Sears_Neutron_News_3_26_(1992)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
O2 Al1 O2 25_555 31
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Al1 O2 . 1.77(13)
Al1 O2 25_555 1.75(15)
K1 O2 2_555 2.92(11)
K1 O2 6_555 2.9(2)
