data_global _chemical_name_mineral 'Cavansite' loop_ _publ_author_name 'Evans H T' _journal_name_full 'American Mineralogist' _journal_volume 58 _journal_year 1973 _journal_page_first 412 _journal_page_last 424 _publ_section_title ; The crystal structures of cavansite and pentagonite ; _database_code_amcsd 316 _chemical_formula_sum 'Ca V Si4 O15 H8' _cell_length_a 9.792 _cell_length_b 13.644 _cell_length_c 9.629 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 1286.454 _exptl_crystal_density_diffrn 2.331 _symmetry_space_group_name_H-M 'P c m n' 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 Ca 0.0829 0.25 0.381 V 0.4033 0.25 0.5271 Si1 0.0954 0.0336 0.1839 Si2 0.3165 0.0431 0.3925 O1 0.0846 0.1509 0.1765 O2 0.2945 0.1591 0.4124 O3 0.4477 0.0203 0.2962 O4 0.1671 -0.0118 0.0423 O5 0.1847 -0.0062 0.3176 O6 0.5515 0.25 0.457 Wat7 0.9471 0.1186 0.47 Wat8 0.3709 0.25 0.1387 Wat9 0.8092 0.25 0.2806 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 Ca 0.01797 0.02358 0.01644 0.0 0.00239 0.0 V 0.0204 0.02075 0.01832 0.0 -0.00096 0.0 Si1 0.01166 0.02075 0.0108 -0.00135 -0.00478 0.00133 Si2 0.01166 0.01698 0.01221 0.00203 -0.00239 -0.002 O1 0.0272 0.01132 0.00986 0.00135 0.00143 -0.00599 O2 0.03255 0.02358 0.01644 -0.00135 -0.00812 -0.00599 O3 0.01554 0.02641 0.00517 -0.00541 0.00287 0.0 O4 0.01992 0.01603 0.00845 -0.00609 0.00239 -0.00599 O5 0.02574 0.03112 0.00939 -0.00948 0.00955 0.00399 O6 0.01797 0.04244 0.04744 0.0 0.00048 0.0 Wat7 0.05732 0.04244 0.05308 -0.02707 0.01337 0.00067 Wat8 0.10589 0.06413 0.00423 0.0 0.0535 0.0 Wat9 0.06655 0.1094 0.14232 0.0 0.05589 0.0