data_global _chemical_name_mineral 'Putnisite' loop_ _publ_author_name 'Elliott P' 'Giester G' 'Rowe R' 'Pring A' _journal_name_full 'Mineralogical Magazine' _journal_volume 78 _journal_year 2014 _journal_page_first 131 _journal_page_last 144 _publ_section_title ; Putnisite, SrCa4Cr3+8(CO3)8SO4(OH)16*25H2O, a new mineral from Western Australia: description and crystal structure ; _database_code_amcsd 0020044 _chemical_compound_source 'Polar Bear peninsula, Southern Lake Cowan, Western Australia, Australia' _chemical_formula_sum 'Sr Ca4 Cr8 S C8 O69 H66' _cell_length_a 15.351 _cell_length_b 20.421 _cell_length_c 18.270 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 5727.330 _exptl_crystal_density_diffrn 2.276 _symmetry_space_group_name_H-M 'P n m a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2-z' '1/2+x,y,1/2-z' '1/2-x,-y,1/2+z' '-x,-y,-z' 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 Sr 0.26100 0.25000 0.26070 1.00000 0.01770 Ca(1) 0.89408 0.59583 0.10255 1.00000 0.02110 Ca(2) 0.90849 0.58505 0.37485 1.00000 0.02130 Cr(1) 0.74757 0.32260 0.04790 1.00000 0.01630 Cr(2) 0.75157 0.42178 0.16020 1.00000 0.01380 Cr(3) 0.76176 0.42059 0.32013 1.00000 0.01310 Cr(4) 0.76802 0.32169 0.43427 1.00000 0.01350 S 0.51920 0.25000 0.31235 1.00000 0.01840 C(1) 0.83780 0.25000 -0.07380 1.00000 0.02400 C(2) 0.65970 0.45090 0.02220 1.00000 0.02390 C(3) 0.84880 0.52580 0.23720 1.00000 0.02230 C(4) 0.67870 0.44690 0.46220 1.00000 0.02380 C(5) 0.86110 0.25000 0.55490 1.00000 0.02300 O(1) 0.58720 0.25000 0.25610 1.00000 0.03800 O(2) 0.43330 0.25000 0.27690 1.00000 0.04600 O(3) 0.52910 0.30930 0.35980 1.00000 0.04920 O(4) 0.87930 0.25000 -0.12950 1.00000 0.03300 O(5) 0.81550 0.30560 -0.04150 1.00000 0.02530 O(6) 0.62190 0.48970 -0.02050 1.00000 0.02660 O(7) 0.67730 0.46820 0.08830 1.00000 0.02400 O(8) 0.67780 0.39170 -0.00210 1.00000 0.02700 O(9) 0.89310 0.57850 0.23690 1.00000 0.02650 O(10) 0.82970 0.49880 0.30040 1.00000 0.02140 O(11) 0.82240 0.50080 0.17510 1.00000 0.02320 O(12) 0.63360 0.48340 0.50360 1.00000 0.03320 O(13) 0.69770 0.46680 0.39770 1.00000 0.02260 O(14) 0.69960 0.38910 0.48550 1.00000 0.02470 O(15) 0.89850 0.25000 0.61310 1.00000 0.03800 O(16) 0.83880 0.30560 0.52300 1.00000 0.02490 O-h(17) 0.82840 0.39040 0.08170 1.00000 0.02310 O-h(18) 0.68970 0.33840 0.14190 1.00000 0.01990 O-h(19) 0.81040 0.25000 0.09770 1.00000 0.02140 O-h(20) 0.66590 0.25000 0.02040 1.00000 0.02240 O-h(21) 0.67670 0.44700 0.24380 1.00000 0.02220 O-h(22) 0.81760 0.37440 0.23740 1.00000 0.02030 O-h(23) 0.70490 0.33680 0.34280 1.00000 0.01760 O-h(24) 0.84700 0.38970 0.39360 1.00000 0.02210 O-H(25) 0.68810 0.25000 0.46470 1.00000 0.02520 O-H(26) 0.83100 0.25000 0.38280 1.00000 0.01820 Wat(27) 1.01640 0.52310 0.11000 1.00000 0.06400 Wat(28) 0.74740 0.62920 0.13530 1.00000 0.16300 Wat(29) 0.99220 0.66900 0.16740 1.00000 0.18400 O-Hw(30) 0.99500 0.64460 0.00860 1.00000 0.07800 Wat(31) 1.00200 0.66320 0.31710 1.00000 0.18600 Wat(32) 0.76150 0.62250 0.35250 1.00000 0.18700 Ow(33) 1.01040 0.49710 0.35010 1.00000 0.04670 Wat(34) 1.02770 0.59880 0.46270 1.00000 0.04610 Ow(35) 0.51370 0.32770 0.12470 1.00000 0.08400 O-Hw(36) 0.49840 0.41960 0.28540 1.00000 0.04760 Ow(37) 1.14380 0.57760 0.24070 1.00000 0.11300 O-Hw(38) 0.74830 0.75000 0.24510 1.00000 0.08800 Wat(39) 0.88190 0.70490 0.38500 0.50000 0.05300 Wat(40) 0.86010 0.71160 0.10610 0.50000 0.04000 H17 0.85600 0.41600 0.04900 1.00000 0.04300 H18 0.62700 0.34200 0.13800 1.00000 0.04300 H19 0.86600 0.25000 0.11700 1.00000 0.04300 H20 0.60700 0.25000 0.00300 1.00000 0.04300 H21 0.62100 0.46200 0.25200 1.00000 0.04300 H22 0.87800 0.37300 0.22800 1.00000 0.04300 H23 0.64600 0.34000 0.35600 1.00000 0.04300 H24 0.86100 0.40200 0.44100 1.00000 0.04300 H30 0.99200 0.65400 -0.04600 1.00000 0.04300 H33a 0.96800 0.51600 0.38000 1.00000 0.04300 H33b 1.06500 0.49300 0.37200 1.00000 0.04300 H35a 0.50800 0.32900 0.07200 1.00000 0.04300 H35b 0.46600 0.35000 0.14200 1.00000 0.04300 H36 0.49500 0.38300 0.31500 1.00000 0.04300 H37a 1.09100 0.58300 0.22000 1.00000 0.04300 H37b 1.18800 0.59200 0.21000 1.00000 0.04300 H38 0.80700 0.75000 0.24800 1.00000 0.04300 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 Sr 0.02200 0.01600 0.01500 0.00000 -0.00030 0.00000 Ca(1) 0.02440 0.02170 0.01720 -0.00050 -0.00060 -0.00090 Ca(2) 0.02220 0.02520 0.01640 -0.00070 -0.00150 -0.00290 Cr(1) 0.02010 0.01450 0.01430 -0.00250 0.00030 0.00010 Cr(2) 0.01580 0.01310 0.01240 -0.00340 -0.00030 0.00100 Cr(3) 0.01390 0.01250 0.01310 -0.00190 -0.00010 -0.00100 Cr(4) 0.01660 0.01090 0.01300 0.00110 -0.00100 -0.00070 S 0.01470 0.01850 0.02200 0.00000 -0.00060 0.00000 C(1) 0.02100 0.02200 0.02900 0.00000 0.00000 0.00000 C(2) 0.02100 0.02100 0.03000 0.00600 0.00400 -0.00300 C(3) 0.01400 0.03200 0.02100 0.00600 0.00400 0.01200 C(4) 0.01900 0.02800 0.02500 -0.00600 -0.00300 -0.00200 C(5) 0.01400 0.02100 0.03300 0.00000 -0.00500 0.00000 O(1) 0.03000 0.04100 0.04100 0.00000 0.00800 0.00000 O(2) 0.02500 0.04200 0.07100 0.00000 -0.00500 0.00000 O(3) 0.05700 0.05000 0.04000 -0.01100 -0.00500 0.00700 O(4) 0.03400 0.03200 0.03400 0.00000 0.02600 0.00000 O(5) 0.03500 0.02000 0.02100 -0.00200 0.00400 0.00200 O(6) 0.04000 0.02600 0.01400 0.00200 -0.00500 -0.00300 O(7) 0.02900 0.02600 0.01700 -0.00600 -0.00400 0.00300 O(8) 0.02500 0.02500 0.03100 -0.01000 -0.00300 0.00300 O(9) 0.03200 0.02200 0.02500 0.00200 -0.00100 -0.01500 O(10) 0.03100 0.01800 0.01500 0.00400 0.00000 -0.00400 O(11) 0.02600 0.02700 0.01700 -0.01100 -0.00800 -0.00500 O(12) 0.05400 0.02800 0.01700 -0.00600 0.01500 0.01300 O(13) 0.03600 0.02000 0.01200 0.00000 -0.00100 0.00700 O(14) 0.02600 0.01700 0.03100 0.00300 0.00000 -0.00200 O(15) 0.05600 0.02700 0.03000 0.00000 -0.03000 0.00000 O(16) 0.03300 0.02400 0.01800 0.00200 -0.00500 -0.00100 O-h(17) 0.02700 0.02000 0.02300 0.00200 0.00000 -0.00200 O-h(18) 0.02200 0.02400 0.01400 -0.00300 0.00300 -0.00500 O-h(19) 0.01300 0.03000 0.02200 0.00000 -0.01000 0.00000 O-h(20) 0.01900 0.02100 0.02700 0.00000 -0.00900 0.00000 O-h(21) 0.02100 0.02600 0.02000 -0.00400 -0.00300 0.00600 O-h(22) 0.01300 0.02300 0.02600 -0.00200 0.00000 0.00300 O-h(23) 0.01700 0.01600 0.01900 0.00100 -0.00200 -0.00300 O-h(24) 0.01900 0.01900 0.02900 0.00200 -0.00100 -0.00100 O-H(25) 0.03200 0.01000 0.03400 0.00000 0.00300 0.00000 O-H(26) 0.02200 0.01700 0.01600 0.00000 0.00200 0.00000 Wat(27) 0.05900 0.09200 0.04200 0.02400 0.01200 0.04100 Wat(28) 0.11100 0.33100 0.04800 0.06800 0.02800 0.16300 Wat(29) 0.28500 0.22900 0.03900 -0.05100 0.05000 -0.23600 O-Hw(30) 0.04100 0.14700 0.04600 0.01600 0.00000 -0.02000 Wat(31) 0.31900 0.17400 0.06400 0.08100 -0.10700 -0.21800 Wat(32) 0.15400 0.33200 0.07500 -0.13100 -0.08300 0.20100 Ow(33) 0.03200 0.06100 0.04700 -0.01300 0.00000 0.01500 Wat(34) 0.05300 0.04100 0.04400 -0.00900 -0.01800 -0.01000 Ow(35) 0.03700 0.11200 0.10300 -0.01100 -0.00800 0.02600 O-Hw(36) 0.04900 0.05000 0.04400 0.00200 0.00800 -0.00100 Ow(37) 0.05300 0.04200 0.24300 0.05200 0.05600 0.02200 O-Hw(38) 0.09000 0.11200 0.06100 0.00000 0.00400 0.00000 Wat(39) 0.08400 0.04500 0.02900 0.00500 0.01700 0.01700 Wat(40) 0.05500 0.03700 0.02900 -0.00600 -0.02200 -0.00300