#------------------------------------------------------------------------------ #$Date: 2018-01-31 15:35:22 +0000 (Wed, 31 Jan 2018) $ #$Revision: 205968 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/10/2101099.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_2101099 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 K~2~MgSi~5~O~12~ leucites by integrated X-ray powder diffraction, electron diffraction and ^29^Si 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 _space_group_crystal_system cubic _space_group_IT_number 230 _space_group_name_Hall '-I 4bd 2c 3' _space_group_name_H-M_alt 'I a -3 d' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 8 _cell_length_a 13.41900(10) _cell_length_b 13.41900(10) _cell_length_c 13.41900(10) _cell_volume 2416.33(5) _diffrn_radiation_type electron _diffrn_radiation_wavelength 1.52094 _cod_data_source_file li0152.cif _cod_database_code 2101099 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -y+1/4,x+3/4,z+1/4 3 -x+1/2,-y,z+1/2 4 y+1/4,-x+1/4,z+3/4 5 x,-y,-z+1/2 6 y+1/4,x+3/4,-z+3/4 7 -x+1/2,y,-z 8 -y+1/4,-x+1/4,-z+1/4 9 z,x,y 10 -x+1/4,z+3/4,y+1/4 11 -z+1/2,-x,y+1/2 12 x+1/4,-z+1/4,y+3/4 13 z,-x,-y+1/2 14 x+1/4,z+3/4,-y+3/4 15 -z+1/2,x,-y 16 -x+1/4,-z+1/4,-y+1/4 17 y,z,x 18 y+1/2,-z+1/2,-x 19 z+3/4,y+1/4,-x+1/4 20 -y,z+1/2,-x+1/2 21 -z+1/4,-y+1/4,-x+1/4 22 -y+1/2,-z,x+1/2 23 z+3/4,-y+3/4,x+1/4 24 -z+3/4,y+1/4,x+3/4 25 -x,-y,-z 26 y+3/4,-x+1/4,-z+3/4 27 x+1/2,y,-z+1/2 28 -y+3/4,x+3/4,-z+1/4 29 -x,y,z+1/2 30 -y+3/4,-x+1/4,z+1/4 31 x+1/2,-y,z 32 y+3/4,x+3/4,z+3/4 33 -z,-x,-y 34 x+3/4,-z+1/4,-y+3/4 35 z+1/2,x,-y+1/2 36 -x+3/4,z+3/4,-y+1/4 37 -z,x,y+1/2 38 -x+3/4,-z+1/4,y+1/4 39 z+1/2,-x,y 40 x+3/4,z+3/4,y+3/4 41 -y,-z,-x 42 -y+1/2,z+1/2,x 43 -z+1/4,-y+3/4,x+3/4 44 y,-z+1/2,x+1/2 45 z+3/4,y+3/4,x+3/4 46 y+1/2,z,-x+1/2 47 -z+1/4,y+1/4,-x+3/4 48 z+1/4,-y+3/4,-x+1/4 49 x+1/2,y+1/2,z+1/2 50 -y+3/4,x+1/4,z+3/4 51 -x,-y+1/2,z 52 y+3/4,-x+3/4,z+1/4 53 x+1/2,-y+1/2,-z 54 y+3/4,x+1/4,-z+1/4 55 -x,y+1/2,-z+1/2 56 -y+3/4,-x+3/4,-z+3/4 57 z+1/2,x+1/2,y+1/2 58 -x+3/4,z+1/4,y+3/4 59 -z,-x+1/2,y 60 x+3/4,-z+3/4,y+1/4 61 z+1/2,-x+1/2,-y 62 x+3/4,z+1/4,-y+1/4 63 -z,x+1/2,-y+1/2 64 -x+3/4,-z+3/4,-y+3/4 65 y+1/2,z+1/2,x+1/2 66 y,-z,-x+1/2 67 z+1/4,y+3/4,-x+3/4 68 -y+1/2,z,-x 69 -z+3/4,-y+3/4,-x+3/4 70 -y,-z+1/2,x 71 z+1/4,-y+1/4,x+3/4 72 -z+1/4,y+3/4,x+1/4 73 -x+1/2,-y+1/2,-z+1/2 74 y+1/4,-x+3/4,-z+1/4 75 x,y+1/2,-z 76 -y+1/4,x+1/4,-z+3/4 77 -x+1/2,y+1/2,z 78 -y+1/4,-x+3/4,z+3/4 79 x,-y+1/2,z+1/2 80 y+1/4,x+1/4,z+1/4 81 -z+1/2,-x+1/2,-y+1/2 82 x+1/4,-z+3/4,-y+1/4 83 z,x+1/2,-y 84 -x+1/4,z+1/4,-y+3/4 85 -z+1/2,x+1/2,y 86 -x+1/4,-z+3/4,y+3/4 87 z,-x+1/2,y+1/2 88 x+1/4,z+1/4,y+1/4 89 -y+1/2,-z+1/2,-x+1/2 90 -y,z,x+1/2 91 -z+3/4,-y+1/4,x+1/4 92 y+1/2,-z,x 93 z+1/4,y+1/4,x+1/4 94 y,z+1/2,-x 95 -z+3/4,y+3/4,-x+1/4 96 z+3/4,-y+1/4,-x+3/4 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z K .125 .125 .125 Si .125 .6616(2) .5884(2) Mg .125 .6616(2) .5884(2) O .4684(3) .3847(2) .1446(2) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O Si O 112.5(2) O Si O' 110.5(2) O Si O" 104.6(2) O Si O" 106.4(2) Si O Si' 144.5(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Si O 1.589(4) Si O' 1.631(3) K O 3.470(3) K O' 3.339(3)