data_global _chemical_name_mineral 'Vladimirite' loop_ _publ_author_name 'Yang H' 'Evans S H' 'Downs R T' 'Jenkins R A' _journal_name_full 'The Canadian Mineralogist' _journal_volume 49 _journal_year 2011 _journal_page_first 1055 _journal_page_last 1064 _publ_section_title ; The crystal structure of vladimirite, with a revised chemical formula, Ca4(AsO4)2(AsO3OH)*4H2O Note: Sample R080001 ; _database_code_amcsd 0018559 _chemical_compound_source 'Corbriza mine, Copiapo, Chile' _chemical_formula_sum 'Ca4 As3 O16 H9' _cell_length_a 5.8220 _cell_length_b 10.1750 _cell_length_c 22.8816 _cell_angle_alpha 90 _cell_angle_beta 96.902 _cell_angle_gamma 90 _cell_volume 1345.657 _exptl_crystal_density_diffrn 3.209 _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 Ca1 0.67088 0.72608 0.00248 0.00893 Ca2 0.00529 0.85202 0.14095 0.00889 Ca3 0.88886 0.32106 0.10693 0.01121 Ca4 0.43349 0.36413 0.24541 0.01008 As1 0.86863 0.54832 0.21400 0.00729 As2 0.54073 0.00136 0.09702 0.00745 As3 0.23069 0.58485 0.04961 0.00716 O1 0.85658 0.71403 0.21263 0.01023 O2 0.13252 0.49711 0.20182 0.01385 O3 0.67395 0.48099 0.16103 0.01427 O4 0.79234 0.49182 0.27806 0.01141 O5 0.54373 0.16439 0.08186 0.00971 O6 0.26566 0.95039 0.08639 0.01264 O7 0.66445 0.97783 0.16753 0.01163 O8 0.71454 0.91481 0.05847 0.01198 O9 0.69988 0.38575 0.01794 0.01269 O10 0.01310 0.67449 0.06963 0.01182 O11 0.19683 0.42550 0.06268 0.01205 O12H 0.48805 0.63941 0.08875 0.00922 OW1 0.02292 0.15298 0.04195 0.01346 OW2 0.25242 0.22770 0.16284 0.01312 OW3 0.76927 0.22847 0.19861 0.01419 OW4 0.65734 0.22946 0.31531 0.01232 H1 -0.06777 0.14716 0.01838 0.03000 H2 0.07965 0.07778 0.05729 0.03000 H3 0.22120 0.15586 0.17657 0.03000 H4 0.32656 0.22304 0.14200 0.03000 H5 0.74762 0.15182 0.19028 0.03000 H6 0.87710 0.23515 0.22272 0.03000 H7 0.71229 0.17020 0.30609 0.03000 H8 0.59319 0.21274 0.34230 0.03000 H9 0.56958 0.55717 0.12278 0.03000 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 Ca1 0.00654 0.01062 0.00963 -0.00001 0.00103 -0.00118 Ca2 0.00690 0.00970 0.01001 0.00056 0.00078 0.00104 Ca3 0.00979 0.01398 0.01017 0.00279 0.00253 0.00264 Ca4 0.00709 0.01097 0.01175 0.00064 -0.00073 -0.00002 As1 0.00611 0.00729 0.00828 0.00042 0.00008 0.00038 As2 0.00565 0.00761 0.00909 0.00072 0.00094 0.00070 As3 0.00516 0.00790 0.00833 0.00013 0.00049 0.00003 O1 0.00959 0.00764 0.01368 0.00062 0.00233 0.00126 O2 0.00705 0.01508 0.02015 0.00536 0.00464 0.00379 O3 0.01296 0.01092 0.01658 0.00070 -0.00784 -0.00169 O4 0.01077 0.01298 0.01130 -0.00102 0.00463 0.00240 O5 0.00751 0.00777 0.01376 0.00060 0.00085 0.00192 O6 0.00269 0.01639 0.01848 -0.00205 -0.00026 0.00322 O7 0.00952 0.01435 0.01044 0.00136 -0.00116 0.00165 O8 0.00825 0.01385 0.01412 0.00369 0.00252 -0.00391 O9 0.00996 0.02010 0.00800 -0.00017 0.00108 0.00210 O10 0.00829 0.01333 0.01399 0.00317 0.00198 -0.00315 O11 0.01387 0.00649 0.01675 -0.00123 0.00574 0.00016 O12H 0.00244 0.01249 0.01181 -0.00189 -0.00294 0.00081 OW1 0.00923 0.01358 0.01709 0.00045 -0.00041 0.00017 OW2 0.01416 0.01275 0.01323 0.00049 0.00490 -0.00044 OW3 0.01526 0.01218 0.01393 -0.00035 -0.00315 0.00083 OW4 0.01160 0.01349 0.01234 0.00084 0.00337 0.00171