#------------------------------------------------------------------------------ #$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $ #$Revision: 283658 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/19/9011954.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_9011954 loop_ _publ_author_name 'Fanfani, L.' 'Zanazzi, P. F.' _publ_section_title ; Switzerite: its chemical formula and crystal structure Note: could not reproduce Wat18 bond lengths Note: IMA official name of this phase changed from switzerite ; _journal_name_full 'Tschermaks Mineralogische und Petrographische Mitteilungen' _journal_page_first 255 _journal_page_last 269 _journal_volume 26 _journal_year 1979 _chemical_compound_source 'North Carolina' _chemical_formula_sum 'Fe0.875 H8 Mn2 O12 P2' _chemical_name_mineral Metaswitzerite _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 96.65 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 8.496 _cell_length_b 13.173 _cell_length_c 17.214 _cell_volume 1913.591 _database_code_amcsd 0015677 _exptl_crystal_density_diffrn 2.921 _cod_original_cell_volume 1913.592 _cod_original_formula_sum 'Mn2 Fe.875 P2 O12 H8' _cod_database_code 9011954 loop_ _space_group_symop_operation_xyz x,y,z x,1/2-y,1/2+z -x,1/2+y,1/2-z -x,-y,-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 MnMe1 0.00577 0.00615 0.02814 0.00056 0.00585 0.00000 MnMe2 0.00433 0.00527 0.02370 0.00056 0.00146 0.00114 MnMe3 0.00541 0.00703 0.02814 0.00056 0.00439 0.00114 MnMe4 0.00433 0.00615 0.02518 0.00000 0.00146 0.00000 FeMe5 0.01623 0.00879 0.02370 0.00282 0.00804 0.00114 FeMe6 0.00938 0.01143 0.02222 0.00056 -0.00073 0.00114 P1 0.00577 0.00703 0.02222 0.00113 0.00146 -0.00114 P2 0.00433 0.00527 0.02073 -0.00113 0.00146 0.00114 P3 0.00577 0.00703 0.02073 0.00169 0.00292 0.00114 P4 0.00505 0.00967 0.01925 -0.00169 0.00073 -0.00114 O1 0.02417 0.01494 0.03110 0.00563 0.00365 -0.00228 O2 0.00830 0.02461 0.01777 0.00732 0.00365 0.00342 O3 0.01118 0.01143 0.03406 0.00507 -0.00439 -0.00342 O4 0.00325 0.01407 0.02962 0.00619 0.00658 0.00799 O5 0.02742 0.01231 0.02370 0.00056 0.01316 0.00000 O6 0.00433 0.01934 0.02962 0.00338 -0.00292 0.00571 O7 0.01227 0.01582 0.02518 -0.00225 0.00219 0.00000 O8 0.00758 0.00615 0.03110 -0.00169 0.00731 -0.00342 O9 0.01335 0.01407 0.02962 -0.00056 0.00073 0.00799 O10 0.01046 0.01494 0.02222 0.00000 0.00073 -0.00685 O11 0.00505 0.01582 0.03110 0.00169 0.00292 -0.00114 O12 0.01515 0.02022 0.02518 -0.00451 0.00439 0.00456 O13 0.00541 0.00703 0.02814 -0.00394 0.00585 -0.00456 O14 0.00685 0.00791 0.02518 -0.00225 0.00365 0.00228 O15 0.01010 0.01055 0.03110 0.00000 0.00877 -0.00342 O16 0.00289 0.00879 0.02518 0.00169 0.00073 -0.00228 Wat17 0.01840 0.00879 0.02370 0.00507 0.00219 0.00228 Wat18 0.00866 0.01934 0.02962 0.00282 0.00512 0.00571 Wat19 0.00613 0.01494 0.01925 -0.00169 0.00439 -0.00228 Wat20 0.01984 0.01758 0.03258 0.00338 0.00585 0.01027 Wat21 0.01696 0.04308 0.04443 0.00056 0.00365 0.01141 Wat22 0.01443 0.12923 0.03406 -0.01408 0.01023 -0.02967 Wat23 0.05339 0.09846 0.13478 0.05125 -0.02412 -0.06048 Wat24 0.05989 0.07560 0.06220 -0.03154 0.01243 0.00114 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 MnMe1 0.21060 0.15480 0.76330 1.00000 0.01279 Mn 0 MnMe2 0.18350 0.65550 0.73100 1.00000 0.01127 Mn 0 MnMe3 0.28420 0.91980 0.73550 1.00000 0.01343 Mn 0 MnMe4 0.68630 0.92100 0.74510 1.00000 0.01165 Mn 0 FeMe5 0.10860 0.83290 0.01870 0.90000 0.01558 Fe 0 FeMe6 0.37240 0.08640 0.46060 0.85000 0.01406 Fe 0 P1 0.04710 0.32890 0.86520 1.00000 0.01140 P 0 P2 0.97640 0.01250 0.13550 1.00000 0.00988 P 0 P3 0.54130 0.24960 0.86390 1.00000 0.01127 P 0 P4 0.51320 0.59860 0.85310 1.00000 0.01153 P 0 O1 0.04210 0.20910 0.44880 1.00000 0.02343 O 0 O2 0.21000 0.12040 0.35850 1.00000 0.01672 O 0 O3 0.08160 0.59070 0.15620 1.00000 0.01925 O 0 O4 0.02960 0.26210 0.30620 1.00000 0.01532 O 0 O5 0.03440 0.43880 0.43290 1.00000 0.02039 O 0 O6 0.13320 -0.00530 0.18680 1.00000 0.01786 O 0 O7 0.03040 0.62510 0.39290 1.00000 0.01735 O 0 O8 0.16200 0.49040 0.31480 1.00000 0.01444 O 0 O9 0.42400 0.33250 0.33390 1.00000 0.01912 O 0 O10 0.52500 0.15730 0.30840 1.00000 0.01570 O 0 O11 0.28860 0.79210 0.13240 1.00000 0.01735 O 0 O12 0.50720 0.21500 0.44660 1.00000 0.02001 O 0 O13 0.47960 0.28720 0.13050 1.00000 0.01343 O 0 O14 0.36550 0.92960 0.29500 1.00000 0.01305 O 0 O15 0.50050 0.95930 0.42850 1.00000 0.01672 O 0 O16 0.33260 0.43510 0.18200 1.00000 0.01229 O 0 Wat17 0.23330 0.21170 0.18340 1.00000 0.01684 O 2 Wat18 -0.02150 0.39180 0.18360 1.00000 0.01862 O 2 Wat19 0.25150 0.71390 0.30880 1.00000 0.01330 O 2 Wat20 0.48880 0.03490 0.16740 1.00000 0.02318 O 2 Wat21 0.20610 0.81480 0.46440 1.00000 0.03483 O 2 Wat22 0.17240 0.46460 0.02090 1.00000 0.05826 O 2 Wat23 0.33150 -0.41010 0.48960 1.00000 0.09752 O 2 Wat24 0.32360 0.11900 0.01480 1.00000 0.06523 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 9574 2023-05-10 09:00:05Z saulius ; 2023-05-10T18:53:43+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 0015677