#------------------------------------------------------------------------------ #$Date: 2024-05-06 08:39:41 +0100 (Mon, 06 May 2024) $ #$Revision: 291735 $ #$URL: svn://www.crystallography.net/cod/cif/9/00/97/9009716.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_9009716 loop_ _publ_author_name 'Sacerdoti, M.' 'Gomedi, I.' _publ_section_title ; Crystal structural refinement of Ca-exchanged barrerite Note: made from natural barrierite in the lab ; _journal_name_full 'Bulletin de Mineralogie' _journal_page_first 799 _journal_page_last 804 _journal_volume 107 _journal_year 1984 _chemical_compound_source 'Capo Pula, Sardegna, Italy' _chemical_formula_sum 'Al2.124 Ca0.92 H38 O27.05 Si6.876' _chemical_name_mineral Stellerite _space_group_IT_number 69 _symmetry_space_group_name_Hall '-F 2 2' _symmetry_space_group_name_H-M 'F m m m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 13.610 _cell_length_b 18.214 _cell_formula_units_Z 8 _cell_length_c 17.833 _cell_volume 4420.668 _database_code_amcsd 0012083 _exptl_crystal_density_diffrn 2.279 _cod_original_formula_sum 'Ca.92 (Si6.876 Al2.124) O27.05 H38' _cod_database_code 9009716 loop_ _space_group_symop_operation_xyz x,y,z x,1/2+y,1/2+z 1/2+x,y,1/2+z 1/2+x,1/2+y,z x,-y,z x,1/2-y,1/2+z 1/2+x,-y,1/2+z 1/2+x,1/2-y,z -x,y,-z -x,1/2+y,1/2-z 1/2-x,y,1/2-z 1/2-x,1/2+y,-z -x,y,z -x,1/2+y,1/2+z 1/2-x,y,1/2+z 1/2-x,1/2+y,z x,-y,-z x,1/2-y,1/2-z 1/2+x,-y,1/2-z 1/2+x,1/2-y,-z x,y,-z x,1/2+y,1/2-z 1/2+x,y,1/2-z 1/2+x,1/2+y,-z -x,-y,z -x,1/2-y,1/2+z 1/2-x,-y,1/2+z 1/2-x,1/2-y,z -x,-y,-z -x,1/2-y,1/2-z 1/2-x,-y,1/2-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 _atom_site_type_symbol _atom_site_attached_hydrogens Ca 0.50000 0.00000 0.29080 0.92000 0.05400 Ca 0 Si1 0.38610 0.30710 0.37680 0.76400 0.01900 Si 0 Al1 0.38610 0.30710 0.37680 0.23600 0.01900 Al 0 Si3 0.30180 0.41130 0.50000 0.76400 0.01900 Si 0 Al3 0.30180 0.41130 0.50000 0.23600 0.01900 Al 0 Si4 0.38860 0.18320 0.50000 0.76400 0.01700 Si 0 Al4 0.38860 0.18320 0.50000 0.23600 0.01700 Al 0 Si5 0.25000 0.25000 0.25000 0.76400 0.02200 Si 0 Al5 0.25000 0.25000 0.25000 0.23600 0.02200 Al 0 O1 0.31810 0.30360 0.30080 1.00000 0.03900 O 0 O3 0.37140 0.23190 0.42530 1.00000 0.03800 O 0 O4 0.35690 0.38030 0.42400 1.00000 0.04100 O 0 O7 0.50000 0.31540 0.34830 1.00000 0.03400 O 0 O8 0.31450 0.11290 0.50000 1.00000 0.03600 O 0 O9 0.30590 0.50000 0.50000 1.00000 0.03700 O 0 O10 0.50000 0.15010 0.50000 1.00000 0.03100 O 0 Wat1 0.37220 0.08840 0.31290 0.54000 0.24100 O 2 Wat2 0.50000 0.12790 0.23670 0.92000 0.12700 O 2 Wat3 0.45420 0.00000 0.42300 0.57000 0.11700 O 2 Wat4 0.36730 0.00000 0.37810 0.26000 0.10200 O 2 Wat5 0.42330 0.50000 0.33360 0.32000 0.06500 O 2 Wat6 0.36550 0.50000 0.31010 0.56000 0.12600 O 2 Wat7 0.30520 0.05460 0.28590 0.31000 0.18800 O 2 Wat8 0.50000 0.50000 0.34630 0.39000 0.08300 O 2 loop_ _cod_changelog_entry_id _cod_changelog_entry_author _cod_changelog_entry_date _cod_changelog_entry_text 1 ;cod-tools version 3.8.0 Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius ; 2023-05-23T09:15:31+03:00 ;Derived atom types and hydrogen counts from atom names that follow the AMCSD naming convention (Wat == water, O-H == hydroxyl). ; loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0012083