#------------------------------------------------------------------------------ #$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $ #$Revision: 283658 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/52/9015259.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_9015259 loop_ _publ_author_name 'Kampf, A. R.' 'Mills, S. J.' 'Rumsey, M. S.' 'Spratt, J.' 'Favreau, G.' _publ_section_title ; The crystal structure determination and redefinition of matulaite, Fe3+Al7(PO4)4(PO3OH)2(OH)8(H2O)8*8H2O ; _journal_name_full 'Mineralogical Magazine' _journal_page_first 517 _journal_page_last 534 _journal_paper_doi 10.1180/minmag.2012.076.3.05 _journal_volume 76 _journal_year 2012 _chemical_compound_source 'Bachman mine, Hellertown, Northampton County, Pennsylvania, USA' _chemical_formula_sum 'Al7.29 Fe0.71 H42 O48 P6' _chemical_name_mineral Matulaite _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 98.848 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.604 _cell_length_b 16.608 _cell_length_c 20.647 _cell_volume 3592.898 _database_code_amcsd 0018885 _exptl_crystal_density_diffrn 2.278 _cod_original_cell_volume 3592.897 _cod_original_formula_sum 'Fe.71 Al7.29 P6 O48 H42' _cod_database_code 9015259 loop_ _space_group_symop_operation_xyz x,y,z 1/2+x,1/2-y,1/2+z 1/2-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 Fe 0.03000 0.02500 0.05900 -0.00060 0.01580 -0.00040 Al 0.03000 0.02500 0.05900 -0.00060 0.01580 -0.00040 Al1 0.02600 0.02800 0.06200 -0.00700 0.01100 -0.00200 Al2 0.02400 0.03300 0.05000 -0.00700 0.00900 0.00400 Al3 0.04000 0.03800 0.06000 -0.00100 0.01700 0.00400 Al4 0.03600 0.03000 0.07100 0.00000 0.02100 0.00100 Al5 0.03600 0.03100 0.05900 -0.00200 0.00800 -0.01000 Al6 0.02800 0.02000 0.05600 -0.00200 0.01900 0.00100 Al7 0.02700 0.02900 0.06500 0.00100 0.02100 0.00000 P1 0.03100 0.03900 0.05700 0.00000 0.02100 0.00200 P2 0.03300 0.03100 0.07200 0.00100 0.01500 0.00000 P3 0.03800 0.04100 0.05500 -0.00800 0.01500 -0.00200 P4 0.03400 0.03500 0.05300 -0.00300 0.01600 -0.00600 P5 0.03100 0.03900 0.06200 0.00100 0.01200 0.00200 P6 0.03600 0.03800 0.06000 0.00200 0.01900 -0.00200 O1 0.04400 0.00100 0.07700 0.00700 0.00400 0.00300 O2 0.03500 0.02900 0.06900 -0.00800 0.01600 -0.00500 O3 0.03700 0.04700 0.03200 -0.01100 0.01300 0.00600 O4 0.03000 0.02700 0.05500 -0.00200 0.01300 -0.00200 O5 0.02900 0.02800 0.05500 -0.00600 0.00600 -0.00200 O6 0.03300 0.03100 0.05400 0.00500 0.00400 0.00300 O7 0.03700 0.03900 0.05700 0.01200 0.00700 0.01500 O8 0.01800 0.03700 0.08000 0.00100 0.01400 0.01200 O9 0.01500 0.05600 0.06700 0.00600 0.02100 0.00100 O10 0.03800 0.03300 0.05000 -0.00400 0.01200 -0.00300 O11 0.04000 0.05000 0.04800 -0.00900 0.01700 -0.00700 O12 0.03400 0.02700 0.06100 -0.01200 0.02300 -0.00500 O13 0.03800 0.03100 0.08000 -0.01400 0.02000 0.00900 O14 0.04700 0.02400 0.07800 0.00700 0.03100 -0.00300 O15 0.03500 0.04000 0.06700 -0.01400 0.01600 -0.00400 O16 0.04500 0.04500 0.04200 -0.00800 0.00500 0.00300 O17 0.02800 0.01700 0.07800 0.00300 0.01100 0.00600 O18 0.03600 0.01900 0.07300 0.00000 0.01900 -0.00600 O19 0.04500 0.00000 0.08100 0.00200 0.02600 0.00100 O-h20 0.03200 0.03600 0.06800 -0.00100 0.02500 -0.00200 O21 0.04800 0.03100 0.06500 0.00400 0.01000 -0.01200 O22 0.04300 0.03400 0.06000 0.01100 0.01700 -0.00100 O23 0.02900 0.04600 0.06400 0.00100 0.01800 -0.00100 O-h24 0.05300 0.04900 0.07400 0.01000 0.02800 -0.01100 O-h25 0.03900 0.01000 0.07100 -0.01000 0.01000 0.00300 O-h26 0.05300 0.03500 0.05100 -0.01000 0.01900 -0.00700 O-h27 0.01900 0.03200 0.10300 0.00600 0.02700 0.04200 O-h28 0.02300 0.03400 0.06300 0.00400 -0.00800 0.00100 O-h29 0.03100 0.02100 0.08200 0.00400 0.02300 -0.00100 O-h30 0.04500 0.02200 0.06100 -0.00100 0.01300 -0.00100 O-h31 0.03800 0.03100 0.06800 -0.01100 0.01400 0.00800 O-h32 0.02100 0.04500 0.05300 -0.00400 0.03000 0.00100 OW33 0.04400 0.04200 0.06000 -0.00600 0.00800 -0.00900 OW34 0.04300 0.03300 0.07000 -0.00400 0.01800 0.01300 OW35 0.03900 0.04000 0.09600 -0.01200 0.02800 -0.02500 OW36 0.05100 0.04500 0.05700 0.01300 0.01200 0.00200 OW37 0.06000 0.03600 0.07300 -0.00300 0.01200 0.00600 OW38 0.06400 0.03200 0.08200 0.00300 0.00500 -0.00200 OW39 0.04900 0.02800 0.05900 -0.00500 0.01200 -0.01500 OW40 0.04400 0.02100 0.09000 0.00400 0.02400 -0.00600 OW41 0.07900 0.06000 0.08700 0.00100 0.03500 0.00200 OW42 0.04400 0.07800 0.08600 0.00700 0.03600 0.01300 OW43 0.04700 0.07800 0.07700 0.00900 0.01700 0.00700 OW44 0.06800 0.08800 0.08800 0.01900 0.01800 0.01600 OW45 0.12400 0.05700 0.12100 -0.03000 0.03800 -0.01500 OW46 0.08600 0.07200 0.09300 0.00400 0.00000 0.01200 OW47 0.08000 0.07500 0.11100 -0.02000 -0.01000 -0.01900 OW48 0.12300 0.08900 0.12600 0.02900 0.02000 0.00300 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 Fe 0.50120 0.84428 0.24566 0.71000 0.03720 Fe 0 Al 0.50120 0.84428 0.24566 0.29000 0.03720 Al 0 Al1 0.38760 0.08730 0.35970 1.00000 0.03830 Al 0 Al2 0.23190 0.09020 0.20280 1.00000 0.03530 Al 0 Al3 0.10050 0.94390 0.15140 1.00000 0.04480 Al 0 Al4 -0.00230 0.84320 0.24410 1.00000 0.04420 Al 0 Al5 0.89920 0.74810 0.34130 1.00000 0.04190 Al 0 Al6 0.72920 0.09740 0.20530 1.00000 0.03340 Al 0 Al7 0.60800 0.59150 0.13910 1.00000 0.03870 Al 0 P1 0.36330 0.68170 0.17860 1.00000 0.04100 P 0 P2 0.63610 0.00280 0.32100 1.00000 0.04450 P 0 P3 0.25210 0.93540 0.29550 1.00000 0.04380 P 0 P4 0.74670 0.74920 0.19640 1.00000 0.03970 P 0 P5 0.63180 0.72090 0.36900 1.00000 0.04360 P 0 P6 0.37250 0.97360 0.12660 1.00000 0.04340 P 0 O1 0.36860 0.77050 0.19700 1.00000 0.04100 O 0 O2 0.47090 0.66140 0.13860 1.00000 0.04400 O 0 O3 0.37840 0.62670 0.23980 1.00000 0.03800 O 0 O4 0.23310 0.66450 0.13540 1.00000 0.03700 O 0 O5 0.63410 0.91590 0.29770 1.00000 0.03700 O 0 O6 0.76430 0.01730 0.36510 1.00000 0.04000 O 0 O7 0.62050 0.06180 0.26310 1.00000 0.04400 O 0 O8 0.52810 0.01860 0.36130 1.00000 0.04500 O 0 O9 0.36990 0.88470 0.29480 1.00000 0.04400 O 0 O10 0.27080 0.99900 0.34920 1.00000 0.04000 O 0 O11 0.13420 0.88550 0.30460 1.00000 0.04500 O 0 O12 0.22000 0.97880 0.22850 1.00000 0.03900 O 0 O13 0.86130 0.79660 0.18440 1.00000 0.04800 O 0 O14 0.63000 0.80410 0.19570 1.00000 0.04700 O 0 O15 0.72270 0.68160 0.14500 1.00000 0.04600 O 0 O16 0.78070 0.70940 0.26600 1.00000 0.04400 O 0 O17 0.54060 0.76050 0.31660 1.00000 0.04100 O 0 O18 0.76110 0.76380 0.38670 1.00000 0.04200 O 0 O19 0.65140 0.63200 0.35130 1.00000 0.04100 O 0 O-h20 0.57100 0.72510 0.43270 1.00000 0.04300 O 0 H20 0.49700 0.70600 0.44200 1.00000 0.05200 H 0 O21 0.46580 0.92750 0.17700 1.00000 0.04800 O 0 O22 0.35120 0.06050 0.14730 1.00000 0.04400 O 0 O23 0.24300 0.93070 0.10860 1.00000 0.04500 O 0 O-h24 0.43410 0.97990 0.06340 1.00000 0.05700 O 0 H24 0.49700 0.95200 0.05000 1.00000 0.06800 H 0 O-h25 0.37660 0.10630 0.26800 1.00000 0.04000 O 0 H25 0.40500 0.15600 0.26300 1.00000 0.04800 H 0 O-h26 0.09350 0.05540 0.14000 1.00000 0.04500 O 0 H26 0.10500 0.05200 0.09800 1.00000 0.05400 H 0 O-h27 -0.03490 0.94360 0.20450 1.00000 0.04900 O 0 H27 -0.11500 0.92600 0.20700 1.00000 0.05900 H 0 O-h28 1.02970 0.74450 0.28690 1.00000 0.04100 O 0 H28 1.07900 0.70400 0.30600 1.00000 0.05000 H 0 O-h29 0.62640 0.57790 0.23170 1.00000 0.04300 O 0 H29 0.55900 0.60600 0.23900 1.00000 0.05200 H 0 O-h30 -0.10370 0.85540 0.31090 1.00000 0.04200 O 0 H30 -0.16500 0.89300 0.29600 1.00000 0.05000 H 0 O-h31 0.90290 0.63800 0.35640 1.00000 0.04500 O 0 H31 0.97500 0.60900 0.36300 1.00000 0.05400 H 0 O-h32 0.10510 0.83510 0.17830 1.00000 0.03700 O 0 H32 0.17600 0.80900 0.16900 1.00000 0.04400 H 0 OW33 0.58300 0.59760 0.04470 1.00000 0.04900 O 0 H33A 0.63600 0.62600 0.02200 1.00000 0.05900 H 0 H33B 0.52900 0.57100 0.01400 1.00000 0.05900 H 0 OW34 0.48670 0.50050 0.12360 1.00000 0.04800 O 0 H34A 0.40900 0.47800 0.12700 1.00000 0.05700 H 0 H34B 0.54500 0.47100 0.15000 1.00000 0.05700 H 0 OW35 0.51490 0.17400 0.38320 1.00000 0.05700 O 0 H35A 0.59400 0.16900 0.37300 1.00000 0.06800 H 0 H35B 0.49400 0.22600 0.38100 1.00000 0.06800 H 0 OW36 0.22860 0.20190 0.16760 1.00000 0.05000 O 0 H36A 0.15000 0.20700 0.14500 1.00000 0.06100 H 0 H36B 0.24700 0.14900 0.17100 1.00000 0.06100 H 0 OW37 1.01540 0.77190 0.41660 1.00000 0.05600 O 0 H37A 1.06800 0.81400 0.42500 1.00000 0.06800 H 0 H37B 1.01700 0.74500 0.45400 1.00000 0.06800 H 0 OW38 -0.01000 0.92340 0.07410 1.00000 0.06000 O 0 H38A -0.03100 0.96800 0.05100 1.00000 0.07200 H 0 H38B -0.00700 0.88200 0.04800 1.00000 0.07200 H 0 OW39 0.38950 0.07070 0.45300 1.00000 0.04500 O 0 H39A 0.45000 0.08300 0.48700 1.00000 0.05400 H 0 H39B 0.40000 0.01800 0.44400 1.00000 0.05400 H 0 OW40 0.72400 0.99030 0.16410 1.00000 0.05000 O 0 H40A 0.65600 0.96100 0.17300 1.00000 0.06000 H 0 H40B 0.77600 0.95500 0.14800 1.00000 0.06000 H 0 OW41 0.71570 0.71450 0.54120 1.00000 0.07300 O 0 H41A 0.69300 0.73600 0.57800 1.00000 0.08800 H 0 H41B 0.79700 0.73000 0.54000 1.00000 0.08800 H 0 OW42 0.81970 0.90770 0.47520 1.00000 0.06600 O 0 H42A 0.73600 0.91200 0.47800 1.00000 0.08000 H 0 H42B 0.82600 0.91500 0.43200 1.00000 0.08000 H 0 OW43 0.53050 0.11390 0.56130 1.00000 0.06700 O 0 H43A 0.53800 0.09900 0.60400 1.00000 0.08000 H 0 H43B 0.61100 0.12600 0.55400 1.00000 0.08000 H 0 OW44 0.73940 0.66360 -0.02720 1.00000 0.08100 O 0 H44A 0.74100 0.67100 -0.07000 1.00000 0.09700 H 0 H44B 0.77000 0.61400 -0.01600 1.00000 0.09700 H 0 OW45 0.98330 0.72150 0.53660 1.00000 0.09800 O 0 H45A 1.04700 0.68500 0.54500 1.00000 0.11800 H 0 H45B 0.91100 0.69500 0.52200 1.00000 0.11800 H 0 OW46 -0.17710 0.03630 0.03310 1.00000 0.08500 O 0 H46A -0.26100 0.03800 0.03900 1.00000 0.10200 H 0 H46B -0.17600 0.06200 -0.00700 1.00000 0.10200 H 0 OW47 -0.15520 0.81530 -0.00630 1.00000 0.09200 O 0 H47A -0.19000 0.86300 0.00400 1.00000 0.11000 H 0 H47B -0.13000 0.78800 0.03100 1.00000 0.11000 H 0 OW48 0.35200 0.09740 -0.02180 1.00000 0.11300 O 0 H48A 0.34000 0.07400 -0.06200 1.00000 0.13500 H 0 H48B 0.38000 0.05700 0.00800 1.00000 0.13500 H 0 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 ; 2023-05-10T18:55:55+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 0018885