#------------------------------------------------------------------------------ #$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $ #$Revision: 282068 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/23/9012398.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_9012398 loop_ _publ_author_name 'Mikenda, W.' 'Pertlik, F.' 'Povondra, P.' 'Ulrych, J.' _publ_section_title ;On zeophyllite from Radejcin, Ceske stredohori Mts.: X-ray and IR-investigations Locality: Alter Berg, Radzein Note: z-coordinate of Si2 was changed from 0.70304 to 0.07304 to match reported bond lengths ; _journal_name_full 'Mineralogy and Petrology' _journal_page_first 199 _journal_page_last 209 _journal_paper_doi 10.1007/BF01172484 _journal_volume 61 _journal_year 1997 _chemical_compound_source 'Alter Berg, Radzein' _chemical_formula_sum 'Ca13 F10 H12 O34 Si10' _chemical_name_mineral Zeophyllite _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 9.377 _cell_length_b 9.377 _cell_length_c 36.57 _cell_volume 2784.732 _database_code_amcsd 0014639 _exptl_crystal_density_diffrn 2.769 _cod_original_sg_symbol_H-M 'R -3' _cod_original_formula_sum 'Ca13 Si10 O34 F10 H12' _cod_database_code 9012398 loop_ _space_group_symop_operation_xyz x,y,z 2/3+x,1/3+y,1/3+z 1/3+x,2/3+y,2/3+z y,-x+y,-z 2/3+y,1/3-x+y,1/3-z 1/3+y,2/3-x+y,2/3-z -x+y,-x,z 2/3-x+y,1/3-x,1/3+z 1/3-x+y,2/3-x,2/3+z -x,-y,-z 2/3-x,1/3-y,1/3-z 1/3-x,2/3-y,2/3-z -y,x-y,z 2/3-y,1/3+x-y,1/3+z 1/3-y,2/3+x-y,2/3+z x-y,x,-z 2/3+x-y,1/3+x,1/3-z 1/3+x-y,2/3+x,2/3-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 Ca1 0.01470 0.01470 0.01590 0.00000 0.00000 0.00730 Ca2 0.01040 0.01050 0.01550 0.00030 0.00010 0.00270 Ca3 0.01290 0.01480 0.01790 -0.00020 -0.00030 0.00360 Si1 0.01680 0.01680 0.01410 0.00000 0.00000 0.00840 Si2 0.00960 0.00990 0.01370 -0.00010 0.00010 0.00280 Si3 0.01330 0.01330 0.01200 0.00000 0.00000 0.00670 O1 0.03320 0.03320 0.02170 0.00000 0.00000 0.01660 O2 0.01350 0.01320 0.02070 -0.00030 0.00230 0.00380 O3 0.01020 0.01320 0.01600 -0.00060 0.00020 0.00270 O4 0.01260 0.01060 0.02390 -0.00050 -0.00090 0.00230 O5 0.01900 0.01900 0.01240 0.00000 0.00000 0.00950 O6 0.01370 0.00120 0.01450 0.00310 -0.00090 -0.00050 F1 0.01560 0.01410 0.01730 -0.00080 -0.00040 0.00440 F2 0.02030 0.02030 0.01910 0.00000 0.00000 0.01020 F3 0.03560 0.03560 0.02810 0.00000 0.00000 0.01780 Oh2 0.04820 0.05770 0.02890 0.00080 -0.00350 0.01910 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ca1 0.00000 0.00000 0.00000 ? Ca2 0.14739 0.43212 0.01306 ? Ca3 0.35721 0.46172 0.09488 ? Si1 0.00000 0.00000 0.11682 ? Si2 0.30188 0.08902 0.07304 ? Si3 0.66667 0.33333 0.06523 ? O1 0.00000 0.00000 0.16056 ? O2 0.18420 0.12900 0.09947 ? O3 0.48070 0.25880 0.08129 ? O4 0.07490 0.38110 0.08284 ? O5 0.66667 0.33333 0.02143 ? O6 0.25210 0.08020 0.03057 ? F1 0.38870 0.43880 0.03029 ? F2 0.33333 0.66667 0.05388 ? F3 0.33333 0.66667 0.12686 ? O-h2 0.46300 0.44660 0.15352 ? H1 0.37600 0.36300 0.16650 0.01500 H2 0.57600 0.46900 0.16040 0.01500 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0014639