#------------------------------------------------------------------------------ #$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $ #$Revision: 292002 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013736.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_9013736 loop_ _publ_author_name 'Elliott, P.' 'Giester, G.' 'Libowitzky, E.' 'Kolitsch, U.' _publ_section_title ; Description and crystal structure of liversidgeite, Zn6(PO4)4*7H2O, a new mineral from Broken Hill, New South Wales, Australia ; _journal_name_full 'American Mineralogist' _journal_page_first 397 _journal_page_last 404 _journal_paper_doi 10.2138/am.2010.3306 _journal_volume 95 _journal_year 2010 _chemical_compound_source 'Block 14 Opencut, Broken Hill, New South Wales, Australia' _chemical_formula_sum 'H14 O23 P4 Zn6' _chemical_name_mineral Liversidgeite _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 71.68 _cell_angle_beta 82.02 _cell_angle_gamma 80.18 _cell_length_a 8.299 _cell_length_b 9.616 _cell_length_c 12.175 _cell_formula_units_Z 2 _cell_volume 905.065 _database_code_amcsd 0005033 _exptl_crystal_density_diffrn 3.296 _cod_original_formula_sum 'Zn6 P4 O23 H14' _cod_database_code 9013736 loop_ _space_group_symop_operation_xyz x,y,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 Zn1 0.01050 0.01410 0.01020 -0.00150 -0.00020 -0.00420 Zn2 0.01210 0.01020 0.01140 -0.00080 -0.00050 -0.00250 Zn3 0.01050 0.01360 0.00950 -0.00160 0.00080 -0.00210 Zn4 0.01200 0.01280 0.01200 0.00060 -0.00080 -0.00530 Zn5 0.01630 0.01310 0.01000 -0.00320 0.00120 -0.00370 Zn6 0.02050 0.01820 0.01490 -0.00820 -0.00320 0.00330 P1 0.00790 0.00810 0.00750 -0.00250 -0.00080 -0.00110 P2 0.00840 0.00630 0.00800 -0.00130 0.00100 -0.00280 P3 0.00890 0.00710 0.00620 -0.00160 0.00090 -0.00310 P4 0.00670 0.00790 0.00710 -0.00210 0.00120 -0.00260 O1 0.01500 0.01400 0.00900 -0.00100 0.00100 -0.00300 O2 0.00900 0.01300 0.01400 -0.00200 0.00100 0.00000 O3 0.01100 0.01200 0.01000 -0.00100 0.00700 -0.00400 O4 0.01800 0.01300 0.01000 -0.00100 -0.00200 -0.00400 O5 0.01200 0.02500 0.00900 -0.00200 0.00500 -0.00400 O6 0.02300 0.01600 0.01400 -0.00300 -0.00400 -0.00400 O7 0.00800 0.01200 0.01200 -0.00200 0.00200 -0.00700 O8 0.01000 0.01500 0.01400 -0.00700 0.00300 -0.00200 O9 0.01400 0.00900 0.00800 0.00390 -0.00300 0.00000 O10 0.02600 0.01200 0.01700 -0.00900 0.00100 -0.00400 O11 0.01000 0.01400 0.00700 -0.00220 0.00040 -0.00600 O12 0.01100 0.01300 0.00800 -0.00400 0.00220 -0.00500 O13 0.01700 0.01300 0.01000 -0.00200 -0.00100 -0.00600 O14 0.01200 0.01200 0.01200 -0.00400 0.00100 -0.00300 O15 0.01100 0.00900 0.00900 -0.00270 0.00200 -0.00600 O16 0.01300 0.01100 0.00900 -0.00200 0.00300 -0.00600 O17 0.01500 0.01500 0.01200 -0.00300 -0.00100 -0.00600 O18 0.01200 0.01500 0.01000 -0.00100 -0.00200 -0.00100 O19 0.01500 0.01000 0.01400 0.00400 0.00200 -0.00700 O20 0.01300 0.01100 0.01700 0.00100 0.00200 -0.00600 O21 0.03500 0.03000 0.04700 -0.01200 0.01900 -0.00900 O22 0.03900 0.03300 0.04700 -0.01700 0.00900 -0.00500 O23 0.13400 0.03900 0.03300 -0.01800 0.01000 -0.04600 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Zn1 0.03028 0.40116 0.12441 0.01190 Zn2 0.42699 0.39460 0.12045 0.01177 Zn3 0.92638 0.12078 0.38843 0.01170 Zn4 0.52516 0.13951 0.39429 0.01290 Zn5 0.81612 0.40022 0.49691 0.01320 Zn6 0.64560 0.33973 0.74866 0.01770 P1 0.20860 0.69910 0.02141 0.00780 P2 0.67940 0.43690 0.28472 0.00770 P3 0.17530 0.36130 0.36516 0.00740 P4 0.29100 0.91580 0.37199 0.00730 O1 0.06770 0.61480 0.02180 0.01320 O2 0.20310 0.83960 -0.08220 0.01300 O3 0.37440 0.60210 0.00980 0.01190 O4 0.19470 0.73730 0.13650 0.01380 O5 0.80430 0.47420 0.18040 0.01620 O6 0.69280 0.52170 0.36950 0.01770 O7 0.70350 0.26980 0.34970 0.01050 O8 0.50500 0.47950 0.24140 0.01270 O9 0.30760 0.24890 0.42750 0.01210 O10 0.17260 0.51270 0.38210 0.01760 O11 0.20200 0.38050 0.23460 0.01030 O12 0.00690 0.30720 0.41330 0.01020 O13 0.29630 0.00720 0.24470 0.01280 O14 0.12690 0.95950 0.43490 0.01190 O15 0.43120 0.94090 0.43010 0.00960 O16 0.30410 0.75090 0.38210 0.01130 O17 0.00700 0.16970 0.21310 0.01370 H1 -0.07800 0.14800 0.19000 0.02000 H2 0.10800 0.12400 0.20200 0.06000 O18 0.26640 0.32760 0.02540 0.01330 H3 0.29300 0.23200 0.03900 0.05000 H4 0.25900 0.38000 -0.05000 0.04000 O19 0.78070 0.96620 0.37480 0.01430 H5 0.82400 0.95200 0.30900 0.03000 H6 0.76800 0.88200 0.43100 0.05000 O20 0.51670 0.17820 0.20980 0.01440 H7 0.44400 0.11700 0.21200 0.08000 H8 0.61300 0.17300 0.17100 0.10000 O21 0.45750 0.20740 0.82540 0.03890 H9 0.49500 0.12800 0.88600 0.16000 H10 0.41200 0.18000 0.77100 0.17000 O22 0.86970 0.77640 0.24410 0.03960 H11 0.82700 0.68900 0.28000 0.09000 H12 0.97700 0.74900 0.22200 0.07000 O23 0.27140 0.05120 0.01360 0.06400 H13 0.25300 -0.00600 -0.03100 0.09000 H14 0.21600 0.01800 0.08500 0.10000 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0005033