#------------------------------------------------------------------------------ #$Date: 2024-05-29 15:00:33 +0100 (Wed, 29 May 2024) $ #$Revision: 292100 $ #$URL: svn://www.crystallography.net/cod/cif/9/01/77/9017712.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_9017712 loop_ _publ_author_name 'Pieczka, A.' 'Hawthorne, F. C.' 'Ball, N.' 'Abdu, Y.' 'Golebiowska, B.' 'Wlodek, A.' 'Zukrowski, J.' _publ_section_title ; Graftonite-(Mn), ideally M1MnM2,M3Fe2(PO4)2, and graftonite-(Ca), ideally M1CaM2,M3Fe2(PO4)2, two new minerals of the graftonite group from Poland ; _journal_name_full 'Mineralogical Magazine' _journal_page_first 1307 _journal_page_last 1322 _journal_volume 82 _journal_year 2018 _chemical_compound_source 'type sample from phosphate pegmatites from Michalkowa, Poland' _chemical_formula_sum 'Ca0.98 Fe1.39 Mg0.05 Mn0.58 O8 P2' _chemical_name_mineral Graftonite-(Ca) _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 99.35 _cell_angle_gamma 90 _cell_length_a 8.792 _cell_length_b 11.743 _cell_length_c 6.169 _cell_formula_units_Z 4 _cell_volume 628.453 _database_code_amcsd 0020875 _exptl_crystal_density_diffrn 3.593 _cod_data_source_file inputs/fixed/downloads/18/18619.cif _cod_data_source_block 18619 _cod_original_formula_sum 'Ca.98 Mn.58 Fe1.39 Mg.05 P2 O8' _cod_database_code 9017712 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 CaM1 0.01412 0.01124 0.01052 -0.00024 0.00090 -0.00061 Mn2+M1 0.01412 0.01124 0.01052 -0.00024 0.00090 -0.00061 Fe2+M2 0.01432 0.01943 0.00583 0.00428 0.00135 0.00027 Fe2+M3 0.01407 0.01357 0.00900 0.00247 0.00107 0.00021 Mn2+M3 0.01407 0.01357 0.00900 0.00247 0.00107 0.00021 MgM3 0.01407 0.01357 0.00900 0.00247 0.00107 0.00021 P1 0.00918 0.00907 0.00734 -0.00047 0.00160 0.00003 P2 0.00871 0.01132 0.00563 0.00045 0.00144 -0.00008 O1 0.01840 0.01200 0.00840 0.00130 0.00190 -0.00210 O2 0.01210 0.01660 0.01060 0.00510 0.00330 0.00130 O3 0.01180 0.01410 0.01250 0.00290 0.00390 0.00090 O4 0.01330 0.01590 0.00690 -0.00140 0.00320 -0.00010 O5 0.01670 0.01610 0.01080 -0.00770 0.00350 -0.00080 O6 0.01080 0.01920 0.00570 -0.00010 0.00040 0.00030 O7 0.01490 0.01270 0.00980 0.00140 0.00070 0.00260 O8 0.01200 0.01180 0.01200 -0.00190 0.00150 -0.00070 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 CaM1 0.95075 0.12407 0.82659 0.98000 0.01208 Mn2+M1 0.95075 0.12407 0.82659 0.02000 0.01208 Fe2+M2 0.71201 0.08002 0.32618 1.00000 0.01323 Fe2+M3 0.35994 0.19058 0.13322 0.39000 0.01230 Mn2+M3 0.35994 0.19058 0.13322 0.56000 0.01230 MgM3 0.35994 0.19058 0.13322 0.05000 0.01230 P1 0.09429 0.13313 0.39783 1.00000 0.00850 P2 0.59969 0.08932 0.80729 1.00000 0.00852 O1 0.08319 0.07107 0.17821 1.00000 0.01300 O2 0.47048 0.17453 0.83106 1.00000 0.01290 O3 0.93834 0.18602 0.42934 1.00000 0.01260 O4 0.68469 0.12779 0.62166 1.00000 0.01190 O5 0.20933 0.23233 0.38521 1.00000 0.01440 O6 0.72450 0.09199 0.01348 1.00000 0.01200 O7 0.14641 0.05815 0.59776 1.00000 0.01260 O8 0.53474 -0.03324 0.76596 1.00000 0.01200 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0020875