#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9005290.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_9005290 _chemical_name 'Afghanite' loop_ _publ_author_name 'Ballirano P' 'Bonaccorsi E' 'Maras A' 'Merlino S' _journal_name_full "European Journal of Mineralogy" _journal_volume 9 _journal_year 1997 _journal_page_first 21 _journal_page_last 30 _publ_section_title ; Crystal structure of afghanite, the eight-layer member of the cancrinite-group: evidence for long-range Si,Al ordering ; _chemical_formula_sum 'Si12 Al12 O60 Ca5 Cl2.9 F.1 K2.36 Na8.64 S3' _cell_length_a 12.8013 _cell_length_b 12.8013 _cell_length_c 21.4119 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 3038.743 _symmetry_space_group_name_H-M 'P 3 1 c' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 'x-y,-y,1/2+z' '-y,x-y,z' 'y,x,1/2+z' '-x+y,-x,z' '-x,-x+y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_Uiso_or_equiv Si1 0.25300 0.00000 0.49500 1.00000 0.00490 Al1 0.74120 0.00000 0.99520 1.00000 0.01170 Si2 0.92340 0.58490 0.36870 1.00000 0.00910 Al2 0.07840 0.40320 0.86840 1.00000 0.00880 Si3 0.00560 0.25700 0.24450 1.00000 0.00910 Al3 0.00400 0.74240 0.74500 1.00000 0.00570 Si4 0.92320 0.58510 0.12170 1.00000 0.00750 Al4 0.07830 0.40350 0.62200 1.00000 0.00700 O1 0.34200 0.33300 0.67730 1.00000 0.02540 O2 0.66900 0.68000 0.18200 1.00000 0.01940 O3 0.34800 0.34500 0.80620 1.00000 0.01610 O4 0.66300 0.66800 0.30200 1.00000 0.01940 O5 0.12200 0.88700 0.74620 1.00000 0.01470 O6 0.33600 0.33500 0.42810 1.00000 0.02660 O7 0.67400 0.67700 0.93350 1.00000 0.02140 O8 0.35160 0.34240 0.05540 1.00000 0.01530 O9 0.65800 0.66900 0.55080 1.00000 0.02200 O10 0.12100 0.88300 0.00280 1.00000 0.03100 O11 0.11700 0.88700 0.49470 1.00000 0.02170 O12 0.11800 0.88400 0.24910 1.00000 0.02230 O13 0.45800 0.54650 0.62570 1.00000 0.02930 O14 0.45620 0.54820 0.87500 1.00000 0.02020 O15 0.21130 0.77320 0.62640 1.00000 0.02080 O16 0.21280 0.77150 0.86600 1.00000 0.01880 Ca1 0.00000 0.00000 0.00000 1.00000 0.01750 Ca2 0.00000 0.00000 0.25000 1.00000 0.01630 Ca3 0.33333 0.66667 0.62960 0.90000 0.01310 Ca3a 0.33333 0.66667 0.66000 0.10000 0.01310 Ca4 0.33333 0.66667 0.87910 0.90000 0.01470 Ca4a 0.33333 0.66667 0.85300 0.10000 0.01470 Cl1 0.00000 0.00000 0.12370 1.00000 0.07010 Cl2 0.00000 0.00000 0.37390 1.00000 0.07960 Cl3 0.33333 0.66667 0.75270 0.90000 0.11570 F 0.40180 0.59950 0.74520 0.03340 0.05000 K1 0.44320 0.22350 0.86510 0.17000 0.03870 Ca1 0.44320 0.22350 0.86510 0.06000 0.03870 Na1 0.44320 0.22350 0.86510 0.27000 0.03870 K1a 0.38600 0.19900 0.86000 0.17000 0.03870 Ca1a 0.38600 0.19900 0.86000 0.06000 0.03870 Na1a 0.38600 0.19900 0.86000 0.27000 0.03870 K2 0.50540 0.50140 0.99120 0.30500 0.03770 Ca2 0.50540 0.50140 0.99120 0.14500 0.03770 Na2 0.50540 0.50140 0.99120 0.55000 0.03770 K3 0.52110 0.48450 0.74120 0.01500 0.03990 Ca3 0.52110 0.48450 0.74120 0.00800 0.03990 Na3 0.52110 0.48450 0.74120 0.97000 0.03990 K4 0.42300 0.21000 0.62380 0.06660 0.03410 Ca4 0.42300 0.21000 0.62380 0.03030 0.03410 Na4 0.42300 0.21000 0.62380 0.41000 0.03410 K4a 0.45600 0.23600 0.61630 0.06000 0.03410 Ca4a 0.45600 0.23600 0.61630 0.03000 0.03410 Na4a 0.45600 0.23600 0.61630 0.41000 0.03410 S1 0.33333 0.66667 0.24750 1.00000 0.04290 S2 0.33333 0.66667 0.46250 1.00000 0.04450 S3 0.33333 0.66667 0.03010 1.00000 0.05320 OS1a 0.44400 0.74400 0.27800 0.33333 0.09200 OS1b 0.40000 0.61900 0.20800 0.33333 0.11730 OS1c 0.40000 0.64000 0.29600 0.33333 0.13870 OS1d 0.43200 0.76200 0.21400 0.33333 0.18950 OS2a 0.33333 0.66667 0.52310 1.00000 0.12520 OS2b 0.21100 0.60800 0.44200 1.00000 0.08750 OS3a 0.20600 0.58700 0.07300 0.33333 0.16210 OS3b 0.21500 0.60800 0.04200 0.66667 0.12510 OS3c 0.26500 0.63500 0.97000 0.33333 0.15960