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 0000316 _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 _cell_angle_beta 90 _cell_angle_gamma 90 _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 0.08290 0.25000 0.38100 V 0.40330 0.25000 0.52710 Si1 0.09540 0.03360 0.18390 Si2 0.31650 0.04310 0.39250 O1 0.08460 0.15090 0.17650 O2 0.29450 0.15910 0.41240 O3 0.44770 0.02030 0.29620 O4 0.16710 -0.01180 0.04230 O5 0.18470 -0.00620 0.31760 O6 0.55150 0.25000 0.45700 Wat7 0.94710 0.11860 0.47000 Wat8 0.37090 0.25000 0.13870 Wat9 0.80920 0.25000 0.28060 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 0.00000 0.00239 0.00000 V 0.02040 0.02075 0.01832 0.00000 -0.00096 0.00000 Si1 0.01166 0.02075 0.01080 -0.00135 -0.00478 0.00133 Si2 0.01166 0.01698 0.01221 0.00203 -0.00239 -0.00200 O1 0.02720 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 0.00000 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 0.00000 0.00048 0.00000 Wat7 0.05732 0.04244 0.05308 -0.02707 0.01337 0.00067 Wat8 0.10589 0.06413 0.00423 0.00000 0.05350 0.00000 Wat9 0.06655 0.10940 0.14232 0.00000 0.05589 0.00000