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 R100075 ; _database_code_amcsd 0018560 _chemical_compound_source 'Ait Ahmane vein No. 53, Bou Azzer district, Morroco' _chemical_formula_sum 'Ca4 As3 O16 H9' _cell_length_a 5.8279 _cell_length_b 10.1802 _cell_length_c 22.8944 _cell_angle_alpha 90 _cell_angle_beta 96.943 _cell_angle_gamma 90 _cell_volume 1348.345 _exptl_crystal_density_diffrn 3.203 _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 0.67087 0.72601 0.00250 0.00903 Ca2 0.00525 0.85202 0.14094 0.00875 Ca3 0.88901 0.32115 0.10694 0.01124 Ca4 0.43361 0.36411 0.24537 0.01010 As1 0.86851 0.54829 0.21401 0.00704 As2 0.54070 0.00128 0.09702 0.00733 As3 0.23074 0.58486 0.04956 0.00718 O1 0.85631 0.71384 0.21273 0.00963 O2 0.13205 0.49715 0.20166 0.01402 O3 0.67374 0.48109 0.16106 0.01463 O4 0.79173 0.49184 0.27804 0.01209 O5 0.54435 0.16434 0.08188 0.01032 O6 0.26501 0.95021 0.08624 0.01336 O7 0.66427 0.97778 0.16747 0.01169 O8 0.71472 0.91483 0.05839 0.01199 O9 0.69994 0.38580 0.01805 0.01284 O10 0.01321 0.67453 0.06959 0.01142 O11 0.19637 0.42536 0.06268 0.01108 O12H 0.48847 0.63978 0.08884 0.01012 OW1 0.02305 0.15367 0.04187 0.01396 OW2 0.25261 0.22762 0.16275 0.01270 OW3 0.76957 0.22834 0.19865 0.01400 OW4 0.65792 0.22953 0.31522 0.01189 H1 -0.07100 0.13772 0.01910 0.03000 H2 0.08161 0.08131 0.05382 0.03000 H3 0.23135 0.15423 0.17793 0.03000 H4 0.34081 0.21940 0.13845 0.03000 H5 0.74002 0.14615 0.19077 0.03000 H6 0.86932 0.23422 0.22131 0.03000 H7 0.70746 0.15775 0.30747 0.03000 H8 0.60468 0.21025 0.34196 0.03000 H9 0.56736 0.57309 0.11828 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 0.00882 0.00966 0.00864 0.00006 0.00125 -0.00106 Ca2 0.00836 0.00887 0.00906 0.00049 0.00118 0.00124 Ca3 0.01197 0.01279 0.00938 0.00266 0.00304 0.00243 Ca4 0.00955 0.00960 0.01072 0.00046 -0.00053 -0.00027 As1 0.00763 0.00608 0.00729 0.00056 0.00047 0.00042 As2 0.00710 0.00670 0.00827 0.00058 0.00131 0.00061 As3 0.00697 0.00703 0.00756 0.00015 0.00098 0.00005 O1 0.01140 0.00654 0.01124 0.00033 0.00247 0.00046 O2 0.01181 0.01405 0.01715 0.00569 0.00558 0.00367 O3 0.01797 0.00999 0.01391 0.00017 -0.00629 -0.00084 O4 0.01493 0.01168 0.01037 -0.00084 0.00439 0.00206 O5 0.01235 0.00710 0.01132 0.00060 0.00063 0.00165 O6 0.00791 0.01457 0.01750 -0.00265 0.00110 0.00411 O7 0.01365 0.01214 0.00898 0.00176 0.00012 0.00309 O8 0.01243 0.01104 0.01297 0.00236 0.00340 -0.00388 O9 0.01128 0.02017 0.00711 0.00027 0.00132 0.00239 O10 0.00852 0.01221 0.01314 0.00288 -0.00028 -0.00260 O11 0.01422 0.00575 0.01404 -0.00124 0.00486 -0.00080 O12H 0.00829 0.01136 0.00999 -0.00007 -0.00179 0.00156 OW1 0.01170 0.01021 0.01975 0.00151 0.00102 0.00149 OW2 0.01489 0.01237 0.01157 0.00121 0.00455 0.00025 OW3 0.01582 0.01297 0.01210 -0.00143 -0.00282 0.00021 OW4 0.01217 0.01176 0.01221 0.00085 0.00339 0.00146