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 0000317 _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 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1309.289 _exptl_crystal_density_diffrn 2.290 _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 0.12720 0.20620 0.08710 Si2 0.12320 0.20740 0.42650 Ca 0.24030 0.00000 0.26740 V -0.02240 0.00000 0.05530 O1 0.12310 0.09270 0.08420 O2 0.12010 0.09340 0.43580 O3 0.25320 0.24680 0.01150 O4 0.00360 0.25400 0.00750 O5 0.12290 0.24550 0.25730 O6 -0.08870 0.00000 0.21360 Wat7 0.39680 0.11880 0.24250 Wat8 0.62500 0.00000 -0.00350 Wat9 0.35300 0.00000 -0.09600 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 0.00000 Si2 0.00765 0.00900 0.01551 -0.00370 -0.00425 0.00128 Ca 0.02077 0.01899 0.01347 0.00000 0.00378 0.00000 V 0.01913 0.01599 0.01755 0.00000 -0.00519 0.00000 O1 0.02241 0.00900 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 0.02000 0.00000 0.00378 0.00000 Wat7 0.06612 0.04798 0.04040 -0.01626 -0.02692 0.02235 Wat8 0.07104 0.06896 0.04570 0.00000 -0.03731 0.00000 Wat9 0.05355 0.13293 0.03836 0.00000 0.05856 0.00000