data_global _chemical_name_mineral 'Minasragrite' loop_ _publ_author_name 'Tachez M' 'Theobald F R' 'Watson K J' 'Mercier R' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 35 _journal_year 1979 _journal_page_first 1545 _journal_page_last 1550 _publ_section_title ; Redetermination de la structure du sulfate de vanadyle pentahydrate VOSO4*5H2O Note: anisoB's from ICSD ; _database_code_amcsd 0009674 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'V S O10 H10' _cell_length_a 6.976 _cell_length_b 9.716 _cell_length_c 12.902 _cell_angle_alpha 90 _cell_angle_beta 110.90 _cell_angle_gamma 90 _cell_volume 816.945 _exptl_crystal_density_diffrn 2.058 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+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_U_iso_or_equiv V 0.33520 0.22710 0.14750 0.01267 S 0.01730 0.44860 0.17600 0.01545 O1 0.42240 0.20610 0.27780 0.02698 O2 0.24870 0.24770 -0.03180 0.02444 O3 0.06940 0.31940 0.12810 0.01988 O4 0.46050 0.41110 0.13990 0.02685 O5 0.57420 0.12960 0.12630 0.02888 O6 0.17200 0.05270 0.10480 0.02267 O7 0.03910 0.42280 0.29120 0.03407 O8 -0.19470 0.48210 0.10940 0.02305 O9 0.15690 0.55790 0.17060 0.02672 O10 0.72520 0.31410 0.46820 0.02546 H12 0.19400 0.30300 0.42100 0.05066 H22 0.22500 0.17600 0.44500 0.06713 H14 0.39600 0.47300 0.14300 0.04813 H24 0.57700 0.43200 0.13300 0.07219 H15 0.60500 0.15000 0.07600 0.04559 H25 0.67900 0.11100 0.18900 0.07726 H16 0.11100 0.02100 0.14600 0.04939 H26 0.21400 -0.01300 0.07700 0.05066 H110 0.65400 0.27600 0.41600 0.04813 H210 0.82700 0.26200 0.49700 0.06713 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 V 0.01119 0.01387 0.01325 0.00160 0.00915 -0.00119 S 0.01334 0.01530 0.01840 0.00545 0.01313 -0.00178 O1 0.02754 0.03395 0.01840 0.00353 0.01313 -0.00119 O2 0.03464 0.01961 0.01693 0.00257 0.01313 0.00415 O3 0.01399 0.01722 0.02944 0.00160 0.01711 -0.01424 O4 0.01936 0.01769 0.04857 -0.00642 0.03621 -0.00831 O5 0.02238 0.03969 0.02797 0.03047 0.02547 0.02076 O6 0.02776 0.01578 0.02944 -0.00738 0.03263 -0.00771 O7 0.04518 0.03826 0.02355 0.04138 0.03581 0.01483 O8 0.01312 0.02248 0.03312 0.00738 0.01512 0.01068 O9 0.02023 0.02009 0.04048 -0.00930 0.02268 -0.01009 O10 0.02388 0.02487 0.02576 -0.00064 0.01313 0.00178