#------------------------------------------------------------------------------
#$Date: 2011-01-02 21:00:31 +0100 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008873.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_2008873
loop_
_publ_author_name
'Edstr\"om, Kristina'
_publ_section_title
;
Potassium \b"-aluminogallate
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1384
_journal_page_last               1388
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'K1.67 Mg0.67 Al8.58 Ga1.75 O17 '
_chemical_formula_sum            'Al8.58 Ga1.75 K1.67 Mg0.67 O17'
_chemical_formula_weight         699.39
_chemical_name_common            'K^+^ /b"-aluminogallate'
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            3
_cell_length_a                   5.6665(2)
_cell_length_b                   5.6665(2)
_cell_length_c                   34.2196(17)
_cell_measurement_temperature    293
_cell_volume                     951.56(7)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    3.6972
_[local]_cod_cif_authors_sg_H-M  'R -3 m'
_[local]_cod_chemical_formula_sum_orig 'K1.67 Mg0.67 Al8.58 Ga1.75 O17 '
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (52
times).

'_geom_bond_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (108 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2008873
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/3+x,2/3+y,2/3+z
1/3-x,2/3-y,2/3-z
2/3+x,1/3+y,1/3+z
2/3-x,1/3-y,1/3-z
-y,x-y,z
y,-x+y,-z
1/3-y,2/3+x-y,2/3+z
1/3+y,2/3-x+y,2/3-z
2/3-y,1/3+x-y,1/3+z
2/3+y,1/3-x+y,1/3-z
-x+y,-x,z
x-y,x,-z
1/3-x+y,2/3-x,2/3+z
1/3+x-y,2/3+x,2/3-z
2/3-x+y,1/3-x,1/3+z
2/3+x-y,1/3+x,1/3-z
-x+y,y,z
x-y,-y,-z
1/3-x+y,2/3+y,2/3+z
1/3+x-y,2/3-y,2/3-z
2/3-x+y,1/3+y,1/3+z
2/3+x-y,1/3-y,1/3-z
x,x-y,z
-x,-x+y,-z
1/3+x,2/3+x-y,2/3+z
1/3-x,2/3-x+y,2/3-z
2/3+x,1/3+x-y,1/3+z
2/3-x,1/3-x+y,1/3-z
-y,-x,z
y,x,-z
1/3-y,2/3-x,2/3+z
1/3+y,2/3+x,2/3-z
2/3-y,1/3-x,1/3+z
2/3+y,1/3+x,1/3-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
K1 .0548(4) .0548(4) .00742(12) .02740(18) .0000 .0000 K
Mg .00369(4) .00369(4) .00421(6) .00185(2) .0000 .0000 Mg
Al1 .00401(16) .00401(16) .00421(18) .00201(8) .0000 .0000 Al
Al2 .00369(4) .00369(4) .00421(6) .00185(2) .0000 .0000 Al
Al3 .00403(6) .00437(5) .00581(6) .00200(3) .00018(4) .00001(2) Al
Al4 .00510(7) .00510(7) .00409(12) .00254(4) .0000 .0000 Al
Ga1 .00401(16) .00401(16) .00421(18) .00201(8) .0000 .0000 Ga
Ga2 .00369(4) .00369(4) .00421(6) .00185(2) .0000 .0000 Ga
Ga3 .00403(6) .00437(5) .00581(6) .00200(3) .00018(4) .00001(2) Ga
Ga4 .00510(7) .00510(7) .00409(12) .00254(4) .0000 .0000 Ga
O1 .00768(10) .00770(14) .00599(12) .00386(7) -.00043(5) -.000129(15) O
O2 .00622(10) .00622(10) .00825(18) .00311(5) .0000 .0000 O
O3 .00659(15) .00659(15) .0069(2) .00329(7) .0000 .0000 O
O4 .00629(10) .00598(14) .00872(18) .00298(7) .00024(5) .000073(15) O
O5 .0188(3) .0188(3) .0064(4) .00942(16) .0000 .0000 O
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
K1 .0000 .0000 .17131(7) .0390(3) Uij ? 0.360(10) . K
K2 .173(2) .0863(11) .16808(5) .113(8) Uij ? 0.160(10) . K
Mg .0000 .0000 .349850(10) .00380(5) Uij ? 0.1111 . Mg
Ga1 .0000 .0000 .0000 .00409(14) Uij ? 0.00895(6) . Ga
Al1 .0000 .0000 .0000 .00409(14) Uij ? 0.99105(6) . Al
Ga2 .0000 .0000 .349850(4) .00380(5) Uij ? 0.51620(10) . Ga
Al2 .0000 .0000 .349850(4) .00380(5) Uij ? 0.15050(10) . Al
Ga3 .33381(2) .166900(10) .070602(4) .00471(6) Uij ? 0.0763(2) . Ga
Al3 .33381(2) .166900(10) .070602(4) .00471(6) Uij ? 0.9237(2) . Al
Ga4 .0000 .0000 .449210(10) .00470(6) Uij ? 0.12660(10) . Ga
Al4 .0000 .0000 .449210(10) .00470(6) Uij ? 0.87340(10) . Al
O1 .15171(3) .30343(6) .034260(10) .00704(12) Uij ? 1.0 . O
O2 .0000 .0000 .29440(2) .00673(10) Uij ? 1.0 . O
O3 .0000 .0000 .09591(2) .00655(15) Uij ? 1.0 . O
O4 .16374(3) .32748(5) .235740(10) .00692(12) Uij ? 1.0 . O
O5 .3333 .6667 .1667 .0150(3) Uij ? 1.0 . O
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
K1 O3 ? ? 2.580(3) yes
K1 O4 ? ? 2.728(2) yes
K1 O4 ? ? 2.728(2) yes
K1 O4 ? ? 2.728(2) yes
K1 K2 ? ? 2.430(10) no
K1 K2 ? ? 2.430(10) no
K1 K2 ? ? 2.430(10) no
Ga1 O1 ? ? 1.8951(3) yes
Ga1 O1 ? ? 1.8951(3) yes
Ga1 O1 ? ? 1.8951(3) yes
Ga1 O1 ? ? 1.8951(3) yes
Ga1 O1 ? ? 1.8951(3) yes
Ga1 O1 ? ? 1.8951(3) yes
Ga2 O1 ? ? 1.8831(3) yes
Ga2 O1 ? ? 1.8831(3) yes
Ga2 O1 ? ? 1.8831(3) yes
Ga2 O2 ? ? 1.8975(6) yes
Ga3 Ga3 ? ? 2.8373(2) no
Ga3 Ga3 ? ? 2.8292(2) no
Ga3 Ga3 ? ? 2.8373(2) no
Ga3 Ga3 ? ? 2.8292(2) no
Ga3 O1 ? ? 2.0020(3) yes
Ga3 O1 ? ? 2.0020(3) yes
Ga3 O2 ? ? 1.9602(3) yes
Ga3 O3 ? ? 1.8530(3) yes
Ga3 O4 ? ? 1.8651(2) yes
Ga3 O4 ? ? 1.8651(2) yes
Ga3 Al3 ? ? 2.8373(2) no
Ga3 Al3 ? ? 2.8292(2) no
Ga3 Al3 ? ? 2.8373(2) no
Ga3 Al3 ? ? 2.8292(2) no
Ga4 O4 ? ? 1.7782(3) yes
Ga4 O4 ? ? 1.7782(3) yes
Ga4 O4 ? ? 1.7782(3) yes
Ga4 O5 ? ? 1.7380(2) yes
O1 Ga1 ? ? 1.8951(3) no
O1 Ga2 ? ? 1.8831(3) no
O1 Ga3 ? ? 2.0020(3) no
O1 Ga3 ? ? 2.0020(3) no
O1 O1 ? ? 2.7775(6) no
O1 O1 ? ? 2.7775(6) no
O1 O1 ? ? 2.7775(7) no
O1 O1 ? ? 2.7775(6) no
O1 O2 ? ? 2.8415(2) no
O1 O2 ? ? 2.8416(2) no
O1 O3 ? ? 2.5823(6) no
O1 O4 ? ? 2.7709(4) no
O1 O4 ? ? 2.7709(4) no
O1 Mg ? ? 1.8831(3) no
O1 Al3 ? ? 2.0020(3) no
O1 Al3 ? ? 2.0020(3) no
O1 Al1 ? ? 1.8951(3) no
O1 Al2 ? ? 1.8831(3) no
O2 Ga2 ? ? 1.8975(6) no
O2 Ga3 ? ? 1.9602(3) no
O2 Ga3 ? ? 1.9602(3) no
O2 Ga3 ? ? 1.9602(3) no
O2 O1 ? ? 2.8416(2) no
O2 O1 ? ? 2.8415(2) no
O2 O1 ? ? 2.8415(2) no
O2 O1 ? ? 2.8416(2) no
O2 O1 ? ? 2.8416(2) no
O2 O1 ? ? 2.8415(2) no
O2 O4 ? ? 2.5713(6) no
O2 O4 ? ? 2.5713(6) no
O2 O4 ? ? 2.5713(6) no
O2 Mg ? ? 1.8975(6) no
O2 Al3 ? ? 1.9602(3) no
O2 Al3 ? ? 1.9602(3) no
O2 Al3 ? ? 1.9602(3) no
O2 Al2 ? ? 1.8975(6) no
O3 K1 ? ? 2.580(3) no
O3 Ga3 ? ? 1.8530(3) no
O3 Ga3 ? ? 1.8529(3) no
O3 Ga3 ? ? 1.8530(3) no
O3 O1 ? ? 2.5823(6) no
O3 O1 ? ? 2.5823(6) no
O3 O1 ? ? 2.5823(6) no
O3 O4 ? ? 2.83400(10) no
O3 O4 ? ? 2.83400(10) no
O3 O4 ? ? 2.83400(10) no
O3 O4 ? ? 2.83400(10) no
O3 O4 ? ? 2.83400(10) no
O3 O4 ? ? 2.83400(10) no
O3 Al3 ? ? 1.8530(3) no
O3 Al3 ? ? 1.8530(3) no
O3 Al3 ? ? 1.8530(3) no
O3 K2 ? ? 2.611(4) no
O3 K2 ? ? 2.611(4) no
O3 K2 ? ? 2.611(4) no
O4 K1 ? ? 2.728(2) no
O4 Ga3 ? ? 1.8651(2) no
O4 Ga3 ? ? 1.8651(2) no
O4 Ga4 ? ? 1.7782(3) no
O4 O1 ? ? 2.7709(4) no
O4 O1 ? ? 2.7709(4) no
O4 O1 ? ? 2.7709(4) no
O4 O1 ? ? 2.7709(4) no
O4 O2 ? ? 2.5713(6) no
O4 O3 ? ? 2.83400(10) no
O4 O3 ? ? 2.83400(10) no
O4 O4 ? ? 2.7835(4) no
O4 O4 ? ? 2.8830(4) no
O4 O4 ? ? 2.7835(4) no
O4 O4 ? ? 2.8830(4) no
O4 O5 ? ? 2.8910(3) no
O4 Al3 ? ? 1.8651(2) no
O4 Al3 ? ? 1.8651(2) no
O4 Al4 ? ? 1.7782(3) no
O4 K2 ? ? 2.702(2) no
O4 K2 ? ? 2.702(2) no
O5 Ga4 ? ? 1.7381(2) no
O5 Ga4 ? ? 1.7381(2) no
O5 O4 ? ? 2.8910(3) no
O5 O4 ? ? 2.8910(3) no
O5 O4 ? ? 2.8910(3) no
O5 O4 ? ? 2.8910(3) no
O5 O4 ? ? 2.8910(3) no
O5 O4 ? ? 2.8910(3) no
O5 Al4 ? ? 1.7381(2) no
O5 Al4 ? ? 1.7380(2) no
Mg O1 ? ? 1.8831(3) yes
Mg O1 ? ? 1.8831(3) yes
Mg O1 ? ? 1.8831(3) yes
Mg O2 ? ? 1.8975(6) yes
Al3 Ga3 ? ? 2.8373(2) no
Al3 Ga3 ? ? 2.8292(2) no
Al3 Ga3 ? ? 2.8373(2) no
Al3 Ga3 ? ? 2.8292(2) no
Al3 O1 ? ? 2.0020(3) yes
Al3 O1 ? ? 2.0020(3) yes
Al3 O2 ? ? 1.9602(3) yes
Al3 O3 ? ? 1.8530(3) yes
Al3 O4 ? ? 1.8651(2) yes
Al3 O4 ? ? 1.8651(2) yes
Al3 Al3 ? ? 2.8373(2) no
Al3 Al3 ? ? 2.8292(2) no
Al3 Al3 ? ? 2.8373(2) no
Al3 Al3 ? ? 2.8292(2) no
Al4 O4 ? ? 1.7782(3) yes
Al4 O4 ? ? 1.7782(3) yes
Al4 O4 ? ? 1.7782(3) yes
Al4 O5 ? ? 1.7380(2) yes
Al1 O1 ? ? 1.8951(3) yes
Al1 O1 ? ? 1.8951(3) yes
Al1 O1 ? ? 1.8951(3) yes
Al1 O1 ? ? 1.8951(3) yes
Al1 O1 ? ? 1.8951(3) yes
Al1 O1 ? ? 1.8951(3) yes
Al2 O1 ? ? 1.8831(3) yes
Al2 O1 ? ? 1.8831(3) yes
Al2 O1 ? ? 1.8831(3) yes
Al2 O2 ? ? 1.8975(6) yes
K2 K1 ? ? 2.430(10) yes
K2 O3 ? ? 2.611(4) yes
K2 O4 ? ? 2.702(2) yes
K2 O4 ? ? 2.702(2) yes
K2 K2 ? ? 1.47(2) no
K2 K2 ? ? 1.47(2) no
K2 K2 ? ? 1.58(2) no