#------------------------------------------------------------------------------ #$Date: 2017-10-06 19:24:22 +0300 (Fri, 06 Oct 2017) $ #$Revision: 201816 $ #$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_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 Fe 0.50120 0.84428 0.24566 0.71000 0.03720 Al 0.50120 0.84428 0.24566 0.29000 0.03720 Al1 0.38760 0.08730 0.35970 1.00000 0.03830 Al2 0.23190 0.09020 0.20280 1.00000 0.03530 Al3 0.10050 0.94390 0.15140 1.00000 0.04480 Al4 -0.00230 0.84320 0.24410 1.00000 0.04420 Al5 0.89920 0.74810 0.34130 1.00000 0.04190 Al6 0.72920 0.09740 0.20530 1.00000 0.03340 Al7 0.60800 0.59150 0.13910 1.00000 0.03870 P1 0.36330 0.68170 0.17860 1.00000 0.04100 P2 0.63610 0.00280 0.32100 1.00000 0.04450 P3 0.25210 0.93540 0.29550 1.00000 0.04380 P4 0.74670 0.74920 0.19640 1.00000 0.03970 P5 0.63180 0.72090 0.36900 1.00000 0.04360 P6 0.37250 0.97360 0.12660 1.00000 0.04340 O1 0.36860 0.77050 0.19700 1.00000 0.04100 O2 0.47090 0.66140 0.13860 1.00000 0.04400 O3 0.37840 0.62670 0.23980 1.00000 0.03800 O4 0.23310 0.66450 0.13540 1.00000 0.03700 O5 0.63410 0.91590 0.29770 1.00000 0.03700 O6 0.76430 0.01730 0.36510 1.00000 0.04000 O7 0.62050 0.06180 0.26310 1.00000 0.04400 O8 0.52810 0.01860 0.36130 1.00000 0.04500 O9 0.36990 0.88470 0.29480 1.00000 0.04400 O10 0.27080 0.99900 0.34920 1.00000 0.04000 O11 0.13420 0.88550 0.30460 1.00000 0.04500 O12 0.22000 0.97880 0.22850 1.00000 0.03900 O13 0.86130 0.79660 0.18440 1.00000 0.04800 O14 0.63000 0.80410 0.19570 1.00000 0.04700 O15 0.72270 0.68160 0.14500 1.00000 0.04600 O16 0.78070 0.70940 0.26600 1.00000 0.04400 O17 0.54060 0.76050 0.31660 1.00000 0.04100 O18 0.76110 0.76380 0.38670 1.00000 0.04200 O19 0.65140 0.63200 0.35130 1.00000 0.04100 O-h20 0.57100 0.72510 0.43270 1.00000 0.04300 H20 0.49700 0.70600 0.44200 1.00000 0.05200 O21 0.46580 0.92750 0.17700 1.00000 0.04800 O22 0.35120 0.06050 0.14730 1.00000 0.04400 O23 0.24300 0.93070 0.10860 1.00000 0.04500 O-h24 0.43410 0.97990 0.06340 1.00000 0.05700 H24 0.49700 0.95200 0.05000 1.00000 0.06800 O-h25 0.37660 0.10630 0.26800 1.00000 0.04000 H25 0.40500 0.15600 0.26300 1.00000 0.04800 O-h26 0.09350 0.05540 0.14000 1.00000 0.04500 H26 0.10500 0.05200 0.09800 1.00000 0.05400 O-h27 -0.03490 0.94360 0.20450 1.00000 0.04900 H27 -0.11500 0.92600 0.20700 1.00000 0.05900 O-h28 1.02970 0.74450 0.28690 1.00000 0.04100 H28 1.07900 0.70400 0.30600 1.00000 0.05000 O-h29 0.62640 0.57790 0.23170 1.00000 0.04300 H29 0.55900 0.60600 0.23900 1.00000 0.05200 O-h30 -0.10370 0.85540 0.31090 1.00000 0.04200 H30 -0.16500 0.89300 0.29600 1.00000 0.05000 O-h31 0.90290 0.63800 0.35640 1.00000 0.04500 H31 0.97500 0.60900 0.36300 1.00000 0.05400 O-h32 0.10510 0.83510 0.17830 1.00000 0.03700 H32 0.17600 0.80900 0.16900 1.00000 0.04400 OW33 0.58300 0.59760 0.04470 1.00000 0.04900 H33A 0.63600 0.62600 0.02200 1.00000 0.05900 H33B 0.52900 0.57100 0.01400 1.00000 0.05900 OW34 0.48670 0.50050 0.12360 1.00000 0.04800 H34A 0.40900 0.47800 0.12700 1.00000 0.05700 H34B 0.54500 0.47100 0.15000 1.00000 0.05700 OW35 0.51490 0.17400 0.38320 1.00000 0.05700 H35A 0.59400 0.16900 0.37300 1.00000 0.06800 H35B 0.49400 0.22600 0.38100 1.00000 0.06800 OW36 0.22860 0.20190 0.16760 1.00000 0.05000 H36A 0.15000 0.20700 0.14500 1.00000 0.06100 H36B 0.24700 0.14900 0.17100 1.00000 0.06100 OW37 1.01540 0.77190 0.41660 1.00000 0.05600 H37A 1.06800 0.81400 0.42500 1.00000 0.06800 H37B 1.01700 0.74500 0.45400 1.00000 0.06800 OW38 -0.01000 0.92340 0.07410 1.00000 0.06000 H38A -0.03100 0.96800 0.05100 1.00000 0.07200 H38B -0.00700 0.88200 0.04800 1.00000 0.07200 OW39 0.38950 0.07070 0.45300 1.00000 0.04500 H39A 0.45000 0.08300 0.48700 1.00000 0.05400 H39B 0.40000 0.01800 0.44400 1.00000 0.05400 OW40 0.72400 0.99030 0.16410 1.00000 0.05000 H40A 0.65600 0.96100 0.17300 1.00000 0.06000 H40B 0.77600 0.95500 0.14800 1.00000 0.06000 OW41 0.71570 0.71450 0.54120 1.00000 0.07300 H41A 0.69300 0.73600 0.57800 1.00000 0.08800 H41B 0.79700 0.73000 0.54000 1.00000 0.08800 OW42 0.81970 0.90770 0.47520 1.00000 0.06600 H42A 0.73600 0.91200 0.47800 1.00000 0.08000 H42B 0.82600 0.91500 0.43200 1.00000 0.08000 OW43 0.53050 0.11390 0.56130 1.00000 0.06700 H43A 0.53800 0.09900 0.60400 1.00000 0.08000 H43B 0.61100 0.12600 0.55400 1.00000 0.08000 OW44 0.73940 0.66360 -0.02720 1.00000 0.08100 H44A 0.74100 0.67100 -0.07000 1.00000 0.09700 H44B 0.77000 0.61400 -0.01600 1.00000 0.09700 OW45 0.98330 0.72150 0.53660 1.00000 0.09800 H45A 1.04700 0.68500 0.54500 1.00000 0.11800 H45B 0.91100 0.69500 0.52200 1.00000 0.11800 OW46 -0.17710 0.03630 0.03310 1.00000 0.08500 H46A -0.26100 0.03800 0.03900 1.00000 0.10200 H46B -0.17600 0.06200 -0.00700 1.00000 0.10200 OW47 -0.15520 0.81530 -0.00630 1.00000 0.09200 H47A -0.19000 0.86300 0.00400 1.00000 0.11000 H47B -0.13000 0.78800 0.03100 1.00000 0.11000 OW48 0.35200 0.09740 -0.02180 1.00000 0.11300 H48A 0.34000 0.07400 -0.06200 1.00000 0.13500 H48B 0.38000 0.05700 0.00800 1.00000 0.13500 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0018885