data_global _chemical_name_mineral 'Pentagonite' 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 317 _chemical_formula_sum 'Si4 Ca V O15 H8' _cell_length_a 10.386 _cell_length_b 14.046 _cell_length_c 8.975 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 1309.289 _exptl_crystal_density_diffrn 2.29 _symmetry_space_group_name_H-M 'C c m 21' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' '-x,y,1/2+z' '1/2-x,1/2+y,1/2+z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,-y,1/2+z' '1/2-x,1/2-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Si1 0.1272 0.2062 0.0871 Si2 0.1232 0.2074 0.4265 Ca 0.2403 0.0 0.2674 V -0.0224 0.0 0.0553 O1 0.1231 0.0927 0.0842 O2 0.1201 0.0934 0.4358 O3 0.2532 0.2468 0.0115 O4 0.0036 0.254 0.0075 O5 0.1229 0.2455 0.2573 O6 -0.0887 0.0 0.2136 Wat7 0.3968 0.1188 0.2425 Wat8 0.625 0.0 -0.0035 Wat9 0.353 0.0 -0.096 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 Si1 0.02022 0.01499 0.00694 -0.00074 -0.00094 0.0 Si2 0.00765 0.009 0.01551 -0.0037 -0.00425 0.00128 Ca 0.02077 0.01899 0.01347 0.0 0.00378 0.0 V 0.01913 0.01599 0.01755 0.0 -0.00519 0.0 O1 0.02241 0.009 0.02408 -0.00074 0.00992 0.00447 O2 0.01858 0.01299 0.01224 0.00517 0.00283 -0.00383 O3 0.01421 0.02199 0.03305 -0.01109 0.00142 0.00255 O4 0.01694 0.01299 0.03387 -0.00148 -0.01181 0.00575 O5 0.02842 0.02499 0.00735 0.00296 0.00283 0.01022 O6 0.03224 0.04598 0.02 0.0 0.00378 0.0 Wat7 0.06612 0.04798 0.0404 -0.01626 -0.02692 0.02235 Wat8 0.07104 0.06896 0.0457 0.0 -0.03731 0.0 Wat9 0.05355 0.13293 0.03836 0.0 0.05856 0.0