#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/11/2101100.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_2101100
loop_
_publ_author_name
'Bell, A. M. T.'
'Henderson, C. M. B.'
'Redfern, S. A. T.'
'Cernik, R. J.'
'Champness, P. E.'
'Fitch, A. N.'
'Kohn, S. C.'
_publ_section_title
;
 Structures of synthetic K₂MgSi₅O₁₂ leucites by integrated X-ray
 powder diffraction, electron diffraction and ²⁹Si MAS NMR methods
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              31
_journal_page_last               41
_journal_paper_doi               10.1107/S0108768193008754
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'K2 Mg O12 Si5'
_chemical_formula_weight         435
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 91.69
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   13.168(5)
_cell_length_b                   13.65180(10)
_cell_length_c                   13.072(5)
_cell_volume                     2348(2)
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     1.52094
_cod_data_source_file            li0152.cif
_cod_database_code               2101100
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K(1) .1138(6) .1103(6) .0948(5)
K(2) .6289(5) .3956(6) .8522(5)
K(3) .3681(6) .3597(6) .3747(5)
K(4) .8534(6) .1322(6) .6461(5)
Si(1) .1081(7) .6789(6) .5689(6)
Si(2) .6433(7) .8186(6) .4014(7)
Si(3) .5776(7) .1445(6) .6328(6)
Si(4) .0948(7) .3507(6) .3128(6)
Mg(5) .6420(7) .5710(6) .1089(7)
Mg(6) .1865(7) .9352(6) .8683(7)
Si(7) .4082(7) .8613(9) .9526(6)
Si(8) .8988(7) .3880(7) .8670(6)
Si(9) .8529(7) .9038(7) .4047(6)
Si(10) .8727(6) .6382(6) .1251(6)
Si(11) .3911(6) .1119(7) .1620(7)
Si(12) .3225(7) .5984(7) .6491(6)
O(1) .4576(9) .3500(10) .1630(10)
O(2) .9790(10) .1620(10) .8450(10)
O(3) .1590(10) .4294(8) .3780(10)
O(4) .6030(10) .0553(9) .5550(10)
O(5) .3700(10) .1846(9) .4772(9)
O(6) .9050(10) .3720(10) .5432(9)
O(7) .6719(9) .4290(10) .6070(10)
O(8) .6760(10) .7109(8) .3640(10)
O(9) .3570(10) .6350(10) .7602(8)
O(10) .2174(9) .0590(10) .3490(10)
O(11) .1150(10) .7979(8) .5560(10)
O(12) .9180(10) .8680(10) .3076(8)
O(13) .9854(8) .9000(10) .6670(10)
O(14) .5230(9) .6120(10) .4270(10)
O(15) .6830(10) .9813(8) .8630(10)
O(16) .1260(10) .5172(8) .0670(10)
O(17) .8740(10) .6650(10) .0023(8)
O(18) .4050(10) .8570(10) .0744(8)
O(19) .2125(8) .8560(10) .1290(10)
O(20) .1480(10) .2539(7) .8230(10)
O(21) .8330(10) .1150(10) .2631(9)
O(22) .7359(9) .6120(10) .8670(10)
O(23) .6090(10) .2487(8) .0860(10)
O(24) .4410(10) .3950(10) .7773(9)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(2) Si(1) O(6) 119.7(8)
O(2) Si(1) O(11) 104.8(9)
O(2) Si(1) O(19) 103.0(8)
O(6) Si(1) O(11) 109.9(8)
O(6) Si(1) O(19) 111.9(8)
O(11) Si(1) O(19) 106.6(7)
O(1) Si(2) O(5) 114.3(9)
O(1) Si(2) O(8) 108.0(9)
O(1) Si(2) O(22) 108.2(8)
O(5) Si(2) O(8) 108.5(8)
O(5) Si(2) O(22) 113.5(8)
O(8) Si(2) O(22) 103.7(7)
O(1) Si(3) O(4) 113.8(9)
O(1) Si(3) O(9) 106.4(8)
O(1) Si(3) O(23) 107.9(9)
O(4) Si(3) O(9) 111.2(8)
O(4) Si(3) O(23) 111.9(8)
O(9) Si(3) O(23) 105.1(8)
O(2) Si(4) O(3) 115.2(9)
O(2) Si(4) O(12) 101.9(8)
O(2) Si(4) O(20) 107.7(9)
O(3) Si(4) O(12) 117.6(9)
O(3) Si(4) O(20) 109.4(8)
O(12) Si(4) O(20) 104.2(9)
O(4) Mg(5) O(5) 119.4(7)
O(4) Mg(5) O(10) 105.7(6)
O(4) Mg(5) O(24) 110.7(7)
O(5) Mg(5) O(10) 107.3(6)
O(3) Mg(5) O(24) 102.5(6)
O(10) Mg(5) O(24) 111.2(7)
O(3) Mg(6) O(6) 106.1(7)
O(3) Mg(6) O(7) 102.9(3)
O(3) Mg(6) O(21) 113.7(8)
O(6) Mg(6) O(7) 121.1(7)
O(6) Mg(6) O(21) 108.7(7)
O(7) Mg(6) O(21) 104.5(8)
O(7) Si(7) O(14) 112.5(8)
O(7) Si(7) O(18) 118.2(9)
O(7) Si(7) O(23) 107.5(8)
O(14) Si(7) O(18) 105.6(8)
O(14) Si(7) O(23) 106.1(9)
O(18) Si(7) O(23) 106.2(9)
O(11) Si(8) O(13) 112.4(7)
O(11) Si(8) O(16) 104.6(8)
O(11) Si(8) O(21) 116.4(8)
O(13) Si(8) O(16) 106.0(9)
O(13) Si(8) O(21) 105.3(8)
O(16) Si(8) O(21) 111.9(8)
O(12) Si(9) O(16) 112.2(9)
O(12) Si(9) O(17) 111.3(9)
O(12) Si(9) O(22) 103.8(7)
O(16) Si(9) O(17) 110.5(8)
O(16) Si(9) O(22) 110.9(7)
O(17) Si(9) O(22) 108.0(7)
O(10) Si(10) O(13) 111.8(8)
O(10) Si(10) O(17) 111.8(9)
O(10) Si(10) O(20) 111.7(8)
O(13) Si(10) O(17) 110.7(9)
O(13) Si(10) O(20) 107.9(9)
O(17) Si(10) O(20) 102.5(8)
O(8) Si(11) O(14) 103.5(8)
O(8) Si(11) O(15) 106.5(7)
O(8) Si(11) O(24) 115.6(9)
O(14) Si(11) O(15) 105.9(9)
O(14) Si(11) O(24) 113.0(8)
O(15) Si(11) O(24) 111.5(9)
O(9) Si(12) O(15) 114.5(9)
O(9) Si(12) O(18) 105.0(7)
O(9) Si(2) O(19) 105.3(8)
O(15) Si(12) O(18) 110.1(8)
O(15) Si(12) O(19) 109.6(7)
O(18) Si(12) O(19) 112.3(8)
Si(2) O(1) Si(3) 132.0(10)
Si(1) O(2) Si(4) 152.0(10)
Si(2) O(8) Si(11) 132.0(10)
Si(3) O(9) Si(12) 160.0(10)
Si(1) O(11) Si(8) 134.0(10)
Si(4) O(12) Si(9) 141.0(10)
Si(8) O(13) Si(10) 137.0(10)
Si(7) O(14) Si(11) 145.0(10)
Si(11) O(15) Si(12) 137.0(10)
Si(8) O(16) Si(9) 133.0(10)
Si(9) O(17) Si(10) 130.0(10)
Si(7) O(18) Si(12) 130.0(10)
Si(1) O(19) Si(12) 160.0(10)
Si(4) O(20) Si(10) 139.0(10)
Si(2) O(22) Si(9) 135.0(10)
Si(3) O(23) Si(7) 157.0(10)
Si(4) O(3) Mg(6) 136.1(9)
Si(3) O(4) Mg(5) 119.8(8)
Si(2) O(5) Mg(5) 123.4(8)
Si(1) O(6) Mg(6) 133.6(8)
Si(7) O(7) Mg(6) 138.7(9)
Si(10) O(10) Mg(5) 125.7(9)
Si(8) O(21) Mg(6) 147.0(10)
Si(11) O(24) Mg(5) 120.6(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Si(1) O(2) 1.64(2)
Si(1) O(6) 1.630(10)
Si(1) O(11) 1.640(10)
Si(1) O(19) 1.630(10)
Si(2) O(1) 1.610(10)
Si(2) O(5) 1.600(10)
Si(2) O(8) 1.610(10)
Si(2) O(22) 1.62(2)
Si(3) O(1) 1.640(10)
Si(3) O(4) 1.630(10)
Si(3) O(9) 1.630(10)
Si(3) O(23) 1.640(10)
Si(4) O(2) 1.61(2)
Si(4) O(3) 1.60(2)
Si(4) O(12) 1.600(10)
Si(4) O(20) 1.590(10)
Mg(5) O(4) 1.930(10)
Mg(5) O(5) 1.920(10)
Mg(5) O(10) 1.92(2)
Mg(5) O(24) 1.93(2)
Mg(6) O(3) 1.890(10)
Mg(6) O(6) 1.90(2)
Mg(6) O(7) 1.880(10)
Mg(6) O(21) 1.86(2)
Si(7) O(7) 1.59(2)
Si(7) O(14) 1.600(10)
Si(7) O(18) 1.600(10)
Si(7) O(23) 1.600(10)
Si(8) O(11) 1.600(10)
Si(8) O(13) 1.610(10)
Si(8) O(16) 1.60(2)
Si(8) O(21) 1.590(10)
Si(9) O(12) 1.63(2)
Si(9) O(16) 1.62(2)
Si(9) O(17) 1.600(10)
Si(9) O(22) 1.620(10)
Si(10) O(10) 1.64(2)
Si(10) O(13) 1.650(10)
Si(10) O(17) 1.650(10)
Si(10) O(20) 1.650(10)
Si(11) O(8) 1.64(2)
Si(11) O(14) 1.65(2)
Si(11) O(15) 1.63(2)
Si(11) O(24) 1.630(10)
Si(12) O(9) 1.590(10)
Si(12) O(15) 1.610(10)
Si(12) O(18) 1.600(10)
Si(12) O(19) 1.590(10)
K(1) O(2) 3.730(10)
K(1) O(3) 2.970(10)
K(1) O(6) 3.72(2)
K(1) O(6) 2.82(2)
K(1) O(8) 3.12(2)
K(1) O(10) 3.63(2)
K(1) O(12) 3.77(2)
K(1) O(1) 3.42(2)
K(1) O(15) 2.99(2)
K(1) O(17) 3.33(2)
K(1) O(19) 3.73(2)
K(1) O(20) 3.530(10)
K(2) O(1) 3.65(2)
K(2) O(4) 2.760(10)
K(2) O(5) 3.97(2)
K(2) O(7) 3.30(2)
K(2) O(9) 3.86(2)
K(2) O(11) 3.78(2)
K(2) O(16) 3.57(2)
K(2) O(18) 3.61(2)
K(2) O(21) 2.97(2)
K(2) O(22) 3.28(2)
K(2) O(23) 3.68(2)
K(2) O(24) 2.64(2)
K(3) O(1) 3.040(10)
K(3) O(3) 2.91(2)
K(3) O(5) 2.740(10)
K(3) O(7) 2.95(2)
K(3) O(8) 3.75(2)
K(3) O(8) 3.62(2)
K(3) O(14) 2.950(10)
K(3) O(15) 3.88(2)
K(3) O(18) 3.05(2)
K(3) O(20) 3.34(2)
K(3) O(22) 3.420(10)
K(3) O(24) 3.83(2)
K(4) O(2) 3.07(2)
K(4) O(4) 3.62(2)
K(4) O(6) 3.62(2)
K(4) O(9) 3.06(2)
K(4) O(10) 2.78(2)
K(4) O(11) 2.85(2)
K(4) O(12) 3.06(2)
K(4) O(13) 3.62(2)
K(4) O(16) 3.210(10)
K(4) O(19) 3.10(2)
K(4) O(21) 3.78(2)
K(4) O(23) 3.67(2)
