#------------------------------------------------------------------------------ #$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $ #$Revision: 1071 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9005266.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the American Mineralogist Crystal Structure Database, # http://rruff.geo.arizona.edu/AMS/amcsd.php # # 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_9005266 loop_ _publ_author_name 'Alberti, A.' 'Vezzalini, G.' 'Galli, E.' 'Quartieri, S.' _publ_section_title ; The crystal structure of gottardiite, a new natural zeolite Note: occupancies altered to match chemical formula ; _journal_name_full 'European Journal of Mineralogy' _journal_page_first 69 _journal_page_last 75 _journal_volume 8 _journal_year 1996 _chemical_formula_sum 'Al2.346 Ca0.605 Fe0.017 H34 K0.022 Mg0.391 Na0.316 O45.601 Si14.637' _chemical_name_mineral Gottardiite _space_group_IT_number 64 _symmetry_space_group_name_Hall '-C 2ac 2' _symmetry_space_group_name_H-M 'C m c a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 13.698 _cell_length_b 25.213 _cell_length_c 22.660 _cell_volume 7826.031 _exptl_crystal_density_diffrn 2.175 _[local]_cod_data_source_file cifdata.txt _[local]_cod_data_source_block 'global_6223' _[local]_cod_chemical_formula_sum_orig '(Si14.637 Al2.346 Fe.017) O45.601 Na.316 K.022 Mg.391 Ca.605 H34' _cod_database_code 9005266 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2+y,z x,1/2-y,1/2+z 1/2+x,-y,1/2+z -x,1/2+y,1/2-z 1/2-x,+y,1/2-z -x,y,z 1/2-x,1/2+y,z x,-y,-z 1/2+x,1/2-y,-z x,1/2+y,1/2-z 1/2+x,+y,1/2-z -x,1/2-y,1/2+z 1/2-x,-y,1/2+z -x,-y,-z 1/2-x,1/2-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv SiT1 0.00000 0.08040 0.19730 0.86100 0.01494 AlT1 0.00000 0.08040 0.19730 0.13800 0.01494 FeT1 0.00000 0.08040 0.19730 0.00100 0.01494 SiT2 0.00000 0.17840 0.28280 0.86100 0.01862 AlT2 0.00000 0.17840 0.28280 0.13800 0.01862 FeT2 0.00000 0.17840 0.28280 0.00100 0.01862 SiT3 0.00000 0.28840 0.22040 0.86100 0.01760 AlT3 0.00000 0.28840 0.22040 0.13800 0.01760 FeT3 0.00000 0.28840 0.22040 0.00100 0.01760 SiT4 0.00000 0.38410 0.30230 0.86100 0.01697 AlT4 0.00000 0.38410 0.30230 0.13800 0.01697 FeT4 0.00000 0.38410 0.30230 0.00100 0.01697 SiT5 0.00000 0.48180 0.22350 0.86100 0.02128 AlT5 0.00000 0.48180 0.22350 0.13800 0.02128 FeT5 0.00000 0.48180 0.22350 0.00100 0.02128 SiT6 0.21020 0.00230 0.31600 0.86100 0.02470 AlT6 0.21020 0.00230 0.31600 0.13800 0.02470 FeT6 0.21020 0.00230 0.31600 0.00100 0.02470 SiT7 0.19340 0.09780 0.12530 0.86100 0.01697 AlT7 0.19340 0.09780 0.12530 0.13800 0.01697 FeT7 0.19340 0.09780 0.12530 0.00100 0.01697 SiT8 0.21220 0.19480 0.31740 0.86100 0.01406 AlT8 0.21220 0.19480 0.31740 0.13800 0.01406 FeT8 0.21220 0.19480 0.31740 0.00100 0.01406 SiT9 0.21430 0.31110 0.18460 0.86100 0.01672 AlT9 0.21430 0.31110 0.18460 0.13800 0.01672 FeT9 0.21430 0.31110 0.18460 0.00100 0.01672 SiT10 0.18730 0.40490 0.37520 0.86100 0.01494 AlT10 0.18730 0.40490 0.37520 0.13800 0.01494 FeT10 0.18730 0.40490 0.37520 0.00100 0.01494 SiT11 0.11510 0.06340 0.00090 0.86100 0.01938 AlT11 0.11510 0.06340 0.00090 0.13800 0.01938 FeT11 0.11510 0.06340 0.00090 0.00100 0.01938 O1 0.00000 0.02080 0.22140 1.00000 0.04965 O2 0.09690 0.08970 0.15940 1.00000 0.01064 O3 0.00000 0.12130 0.24990 1.00000 0.00963 O4 0.09550 0.18330 0.32380 1.00000 0.00798 O5 0.00000 0.22490 0.23610 1.00000 0.03939 O6 0.09280 0.30400 0.18100 1.00000 0.03635 O7 0.00000 0.32250 0.28020 1.00000 0.03204 O8 0.08400 0.39500 0.34430 1.00000 0.08068 O9 0.00000 0.42250 0.24620 1.00000 0.08296 O10 0.09280 0.49200 0.18180 1.00000 0.04737 O11 0.22800 0.15760 0.13500 1.00000 0.03369 O12 0.22420 0.05980 0.35040 1.00000 0.04572 O13 0.23810 0.45860 0.35590 1.00000 0.07472 O14 0.17540 0.08930 0.05550 1.00000 0.03800 O15 0.23290 0.25640 0.33570 1.00000 0.04002 O16 0.25000 0.18290 0.25000 1.00000 0.02571 O17 0.23810 0.35530 0.13320 1.00000 0.03534 O18 0.25000 0.32900 0.25000 1.00000 0.02394 O19 0.25000 0.00500 0.25000 1.00000 0.07168 O20 0.00000 0.08070 0.00480 1.00000 0.03572 O21 0.12760 0.00000 0.00000 1.00000 0.04129 O22 0.16270 0.40840 0.44060 1.00000 0.06763 NaX1 0.00000 0.38600 0.99900 0.01860 0.02153 KX1 0.00000 0.38600 0.99900 0.00130 0.02153 MgX1 0.00000 0.38600 0.99900 0.02300 0.02153 CaX1 0.00000 0.38600 0.99900 0.03560 0.02153 WatX1 0.00000 0.38600 0.99900 0.68240 0.02153 NaX2 0.00000 0.18300 0.43000 0.01860 0.05826 KX2 0.00000 0.18300 0.43000 0.00130 0.05826 MgX2 0.00000 0.18300 0.43000 0.02300 0.05826 CaX2 0.00000 0.18300 0.43000 0.03560 0.05826 WatX2 0.00000 0.18300 0.43000 0.68240 0.05826 NaX3 0.00000 0.26300 0.99600 0.01860 0.04939 KX3 0.00000 0.26300 0.99600 0.00130 0.04939 MgX3 0.00000 0.26300 0.99600 0.02300 0.04939 CaX3 0.00000 0.26300 0.99600 0.03560 0.04939 WatX3 0.00000 0.26300 0.99600 0.68240 0.04939 NaX4 0.00000 0.08100 0.40400 0.01860 0.08232 KX4 0.00000 0.08100 0.40400 0.00130 0.08232 MgX4 0.00000 0.08100 0.40400 0.02300 0.08232 CaX4 0.00000 0.08100 0.40400 0.03560 0.08232 WatX4 0.00000 0.08100 0.40400 0.68240 0.08232 NaX5 0.06700 0.28100 0.42100 0.01860 0.11525 KX5 0.06700 0.28100 0.42100 0.00130 0.11525 MgX5 0.06700 0.28100 0.42100 0.02300 0.11525 CaX5 0.06700 0.28100 0.42100 0.03560 0.11525 WatX5 0.06700 0.28100 0.42100 0.68240 0.11525 NaX6 0.12100 0.45800 0.01900 0.01860 0.04939 KX6 0.12100 0.45800 0.01900 0.00130 0.04939 MgX6 0.12100 0.45800 0.01900 0.02300 0.04939 CaX6 0.12100 0.45800 0.01900 0.03560 0.04939 WatX6 0.12100 0.45800 0.01900 0.68240 0.04939 NaX7 0.00000 0.19200 0.07100 0.01860 0.13932 KX7 0.00000 0.19200 0.07100 0.00130 0.13932 MgX7 0.00000 0.19200 0.07100 0.02300 0.13932 CaX7 0.00000 0.19200 0.07100 0.03560 0.13932 WatX7 0.00000 0.19200 0.07100 0.68240 0.13932 NaX8 0.15100 0.34900 0.99400 0.01860 0.08359 KX8 0.15100 0.34900 0.99400 0.00130 0.08359 MgX8 0.15100 0.34900 0.99400 0.02300 0.08359 CaX8 0.15100 0.34900 0.99400 0.03560 0.08359 WatX8 0.15100 0.34900 0.99400 0.68240 0.08359 NaX9 0.00000 0.39000 0.10300 0.01860 0.11272 KX9 0.00000 0.39000 0.10300 0.00130 0.11272 MgX9 0.00000 0.39000 0.10300 0.02300 0.11272 CaX9 0.00000 0.39000 0.10300 0.03560 0.11272 WatX9 0.00000 0.39000 0.10300 0.68240 0.11272 NaX10 0.12000 0.26800 0.55800 0.01860 0.11905 KX10 0.12000 0.26800 0.55800 0.00130 0.11905 MgX10 0.12000 0.26800 0.55800 0.02300 0.11905 CaX10 0.12000 0.26800 0.55800 0.03560 0.11905 WatX10 0.12000 0.26800 0.55800 0.68240 0.11905 NaX11 0.19300 0.27100 0.47300 0.01860 0.15578 KX11 0.19300 0.27100 0.47300 0.00130 0.15578 MgX11 0.19300 0.27100 0.47300 0.02300 0.15578 CaX11 0.19300 0.27100 0.47300 0.03560 0.15578 WatX11 0.19300 0.27100 0.47300 0.68240 0.15578 NaX12 0.00000 0.30100 0.06400 0.01860 0.11272 KX12 0.00000 0.30100 0.06400 0.00130 0.11272 MgX12 0.00000 0.30100 0.06400 0.02300 0.11272 CaX12 0.00000 0.30100 0.06400 0.03560 0.11272 WatX12 0.00000 0.30100 0.06400 0.68240 0.11272 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 SiT1 0.01300 0.01300 0.01900 0.00000 0.00000 -0.00200 AlT1 0.01300 0.01300 0.01900 0.00000 0.00000 -0.00200 FeT1 0.01300 0.01300 0.01900 0.00000 0.00000 -0.00200 SiT2 0.01400 0.02100 0.02100 0.00000 0.00000 -0.00400 AlT2 0.01400 0.02100 0.02100 0.00000 0.00000 -0.00400 FeT2 0.01400 0.02100 0.02100 0.00000 0.00000 -0.00400 SiT3 0.02100 0.01500 0.01700 0.00000 0.00000 -0.00300 AlT3 0.02100 0.01500 0.01700 0.00000 0.00000 -0.00300 FeT3 0.02100 0.01500 0.01700 0.00000 0.00000 -0.00300 SiT4 0.01200 0.02200 0.01700 0.00000 0.00000 -0.00700 AlT4 0.01200 0.02200 0.01700 0.00000 0.00000 -0.00700 FeT4 0.01200 0.02200 0.01700 0.00000 0.00000 -0.00700 SiT5 0.03000 0.01900 0.01500 0.00000 0.00000 0.00400 AlT5 0.03000 0.01900 0.01500 0.00000 0.00000 0.00400 FeT5 0.03000 0.01900 0.01500 0.00000 0.00000 0.00400 SiT6 0.02000 0.03000 0.02400 0.00400 -0.00500 0.00100 AlT6 0.02000 0.03000 0.02400 0.00400 -0.00500 0.00100 FeT6 0.02000 0.03000 0.02400 0.00400 -0.00500 0.00100 SiT7 0.01400 0.01900 0.01800 -0.00500 0.00600 -0.00300 AlT7 0.01400 0.01900 0.01800 -0.00500 0.00600 -0.00300 FeT7 0.01400 0.01900 0.01800 -0.00500 0.00600 -0.00300 SiT8 0.01100 0.01400 0.01700 0.00100 -0.00400 0.00100 AlT8 0.01100 0.01400 0.01700 0.00100 -0.00400 0.00100 FeT8 0.01100 0.01400 0.01700 0.00100 -0.00400 0.00100 SiT9 0.01800 0.01200 0.02000 -0.00500 0.00100 0.00100 AlT9 0.01800 0.01200 0.02000 -0.00500 0.00100 0.00100 FeT9 0.01800 0.01200 0.02000 -0.00500 0.00100 0.00100 SiT10 0.01500 0.01500 0.01500 0.00200 0.00400 -0.00400 AlT10 0.01500 0.01500 0.01500 0.00200 0.00400 -0.00400 FeT10 0.01500 0.01500 0.01500 0.00200 0.00400 -0.00400 SiT11 0.02500 0.01900 0.01400 -0.00700 0.00500 -0.00400 AlT11 0.02500 0.01900 0.01400 -0.00700 0.00500 -0.00400 FeT11 0.02500 0.01900 0.01400 -0.00700 0.00500 -0.00400 O1 0.08800 0.01500 0.04600 0.00000 0.00000 -0.00400 O2 0.02500 0.08400 0.11300 0.00200 0.04900 0.00900 O3 0.07500 0.04100 0.02700 0.00000 0.00000 -0.01500 O4 0.02000 0.05900 0.02100 -0.00100 0.00100 -0.01200 O5 0.04600 0.01200 0.06000 0.00000 0.00000 -0.01400 O6 0.01700 0.05400 0.03800 -0.00800 0.00700 0.01000 O7 0.05500 0.01700 0.02400 0.00000 0.00000 -0.00300 O8 0.05000 0.11000 0.08200 -0.00100 -0.04400 -0.04100 O9 0.20500 0.00800 0.03600 0.00000 0.00000 -0.01600 O10 0.03300 0.07600 0.03300 0.00300 0.01000 -0.00600 O11 0.02700 0.03800 0.03600 -0.00200 -0.00700 -0.00600 O12 0.04200 0.02700 0.06800 -0.00300 -0.00900 0.00500 O13 0.09400 0.03200 0.09800 -0.01200 0.07300 0.01400 O14 0.02600 0.07900 0.00900 -0.01000 -0.00100 -0.01400 O15 0.05500 0.02800 0.03700 -0.01500 0.00300 -0.00400 O16 0.03700 0.03100 0.00900 0.00000 0.00400 0.00000 O17 0.04900 0.03600 0.02100 -0.03100 -0.01600 0.01200 O18 0.02900 0.01700 0.02600 0.00000 0.00300 0.00000 O19 0.03300 0.14600 0.03600 0.00000 0.00300 0.00000 O20 0.03600 0.02900 0.04200 0.00000 0.00000 -0.00300 O21 0.03300 0.02100 0.07000 0.00000 0.00000 -0.00500 O22 0.10200 0.05800 0.04300 0.05000 0.02500 0.00400