data_global _chemical_name_mineral 'Rossiantonite' loop_ _publ_author_name 'Galli E' 'Brigatti M F' 'Malferrari D' 'Sauro F' 'de Waele J' _journal_name_full 'American Mineralogist' _journal_volume 98 _journal_year 2013 _journal_page_first 1906 _journal_page_last 1913 _publ_section_title ; Rossiantonite, Al3(PO4)(SO4)2(OH)2(H2O)10*4H2O, a new hydrated aluminum phosphate-sulfate mineral from Chimanta massif, Venezuela: Description and crystal structure ; _database_code_amcsd 0020013 _chemical_compound_source 'Chimanta massif, Venezuela' _chemical_formula_sum 'Al3 P S2 O28 H30' _cell_length_a 10.3410 _cell_length_b 10.9600 _cell_length_c 11.1446 _cell_angle_alpha 86.985 _cell_angle_beta 65.727 _cell_angle_gamma 75.064 _cell_volume 1110.493 _exptl_crystal_density_diffrn 1.957 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Al1 0.25082 0.61747 0.02865 0.01200 Al2 0.26865 0.62187 0.33029 0.01430 Al3 0.55570 0.94305 0.09333 0.01340 P 0.51694 0.66281 0.06107 0.01211 S1 0.95448 0.04744 0.25820 0.01870 S2 0.74541 0.64528 0.32748 0.01659 O1 0.58492 0.77396 0.04457 0.01500 O2 0.44148 0.63987 0.20622 0.01740 O3 0.40338 0.69257 0.00033 0.01540 O4 0.36214 0.45247 0.01552 0.01650 O5 0.18040 0.63653 0.21369 0.01680 O6 0.12510 0.77941 0.02700 0.02270 O7 0.69290 0.38680 0.16000 0.02150 O8 0.09370 0.54600 0.04781 0.02100 O9 0.11130 0.57840 0.47340 0.02040 O10 0.17350 0.79431 0.38980 0.02250 O11 0.34500 0.43780 0.29520 0.02490 O12 0.36210 0.61504 0.45000 0.02150 O13 0.38090 0.00610 0.07683 0.01640 O14 0.46620 0.91360 0.27530 0.02280 O15 0.74720 0.88640 0.09530 0.02060 O16 0.55460 0.10757 0.15250 0.02500 O17 0.09880 0.00093 0.26120 0.03780 O18 0.95360 0.15317 0.17280 0.03800 O19 0.91440 0.94628 0.21160 0.04050 O20 0.84230 0.09135 0.39310 0.02920 O21 0.80650 0.66173 0.18464 0.02240 O22 0.67120 0.54142 0.35320 0.02530 O23 0.63330 0.76204 0.39646 0.02670 O24 0.86191 0.61508 0.37425 0.02510 OW1 0.12450 0.31170 0.13650 0.02940 OW2 0.28450 0.08760 0.46520 0.03270 OW3 0.40480 0.78840 0.65550 0.03130 OW4 0.15510 0.29420 0.36510 0.03060 H5 0.11000 0.63100 0.24700 0.02400 H13 0.30200 0.00900 0.12700 0.02200 H6I 0.89600 0.19800 0.03600 0.04000 H6D 0.07200 0.82500 0.09400 0.02500 H7I 0.70000 0.43600 0.20400 0.05900 H7D 0.67200 0.33100 0.20500 0.05900 H8I 0.00400 0.58300 0.08200 0.04000 H8D 0.10200 0.46600 0.07500 0.04700 H9I 0.12200 0.51000 0.51800 0.05400 H9D 0.02700 0.62500 0.52800 0.07300 H10I 0.16800 0.82600 0.45500 0.03300 H10D 0.15600 0.84900 0.34200 0.03800 H11I 0.29000 0.39000 0.31200 0.05100 H11D 0.39200 0.42600 0.23000 0.03800 H12I 0.45800 0.60200 0.41400 0.05400 H12D 0.34700 0.56700 0.50600 0.03100 H14I 0.51300 0.86400 0.30300 0.05300 H14D 0.41700 0.96700 0.32800 0.02600 H15I 0.75700 0.81900 0.12400 0.04500 H15D 0.78300 0.93000 0.12000 0.06400 H16D 0.56100 0.13600 0.21700 0.05700 H16I 0.57100 0.17100 0.10200 0.03800 HW1I 0.07200 0.25900 0.14400 0.03800 HW1D 0.21500 0.27400 0.07500 0.05600 HW2I 0.22200 0.04300 0.52500 0.04600 HW2D 0.68500 0.87100 0.49600 0.05100 HW3I 0.33200 0.82300 0.63500 0.07300 HW3D 0.47100 0.76300 0.58700 0.04200 HW4D 0.14300 0.28600 0.29600 0.06500 HW4I 0.18600 0.22300 0.40100 0.07300 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 Al1 0.01170 0.01140 0.01250 -0.00090 -0.00560 -0.00030 Al2 0.01430 0.01560 0.01260 -0.00330 -0.00560 0.00170 Al3 0.01470 0.01250 0.01370 -0.00310 -0.00670 0.00110 P 0.01250 0.01110 0.01200 -0.00210 -0.00490 0.00080 S1 0.01800 0.01960 0.01700 -0.00320 -0.00670 0.00030 S2 0.01620 0.01740 0.01560 -0.00320 -0.00680 0.00240 O1 0.01420 0.01240 0.01820 -0.00350 -0.00650 0.00070 O2 0.01410 0.02360 0.01480 -0.00610 -0.00580 0.00220 O3 0.01700 0.01440 0.01770 -0.00560 -0.00960 0.00320 O4 0.01420 0.01190 0.01960 -0.00190 -0.00390 -0.00060 O5 0.01200 0.02230 0.01470 -0.00460 -0.00400 0.00070 O6 0.02600 0.02060 0.01950 0.00540 -0.01350 -0.00450 O7 0.02860 0.01930 0.01750 -0.00530 -0.01060 -0.00130 O8 0.01560 0.02090 0.02620 -0.00490 -0.00770 -0.00140 O9 0.01620 0.02180 0.01830 -0.00400 -0.00330 0.00570 O10 0.03390 0.01740 0.01830 -0.00250 -0.01490 -0.00110 O11 0.02370 0.01900 0.02540 -0.00430 -0.00440 0.00060 O12 0.01960 0.02980 0.01690 -0.00890 -0.00870 0.00880 O13 0.01020 0.02000 0.01560 -0.00280 -0.00270 0.00350 O14 0.02720 0.01740 0.01770 0.00200 -0.00770 -0.00050 O15 0.02190 0.01780 0.02730 -0.00780 -0.01420 0.00480 O16 0.04340 0.01710 0.02350 -0.01120 -0.02080 0.00380 O17 0.02390 0.04840 0.03870 -0.00760 -0.01300 0.01370 O18 0.03950 0.04590 0.03890 -0.01710 -0.02480 0.02080 O19 0.04140 0.03440 0.04420 -0.01020 -0.01410 -0.01490 O20 0.02910 0.03290 0.02080 -0.00430 -0.00680 -0.00690 O21 0.02200 0.02370 0.01600 -0.00040 -0.00590 0.00420 O22 0.03190 0.02590 0.02680 -0.01530 -0.01650 0.00840 O23 0.02530 0.02460 0.02100 0.00360 -0.00580 -0.00440 O24 0.02380 0.02930 0.02960 -0.00930 -0.01780 0.00970 OW1 0.02510 0.02680 0.03120 -0.00940 -0.00450 -0.00300 OW2 0.03850 0.03000 0.02440 -0.01350 -0.00470 -0.00120 OW3 0.02800 0.04280 0.02010 -0.00330 -0.00980 -0.00350 OW4 0.03150 0.03040 0.02830 -0.00530 -0.01180 -0.00310