data_global _chemical_name_mineral 'Whewellite' loop_ _publ_author_name 'Tazzoli V' 'Domeneghetti M C' _journal_name_full 'American Mineralogist' _journal_volume 65 _journal_year 1980 _journal_page_first 327 _journal_page_last 334 _publ_section_title ; The crystal structures of whewellite and weddellite: re-examination and comparison ; _database_code_amcsd 0000776 _chemical_formula_sum 'Ca2 C4 O10 H2.57' _cell_length_a 6.290 _cell_length_b 14.583 _cell_length_c 10.116 _cell_angle_alpha 90 _cell_angle_beta 109.46 _cell_angle_gamma 90 _cell_volume 874.904 _exptl_crystal_density_diffrn 2.208 _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_occupancy _atom_site_U_iso_or_equiv Ca1 0.96760 0.12430 0.05460 1.00000 0.00849 Ca2 0.99680 0.12360 0.43570 1.00000 0.00836 C1 0.98320 0.32010 0.24520 1.00000 0.01013 C2 0.00090 0.42700 0.24920 1.00000 0.00975 C3 0.51890 0.12660 0.18120 1.00000 0.01355 C4 0.45050 0.11730 0.31310 1.00000 0.01368 O1 0.97560 0.28260 0.13220 1.00000 0.01469 O2 0.00660 0.46590 0.13950 1.00000 0.01444 O3 0.97990 0.28190 0.35500 1.00000 0.01482 O4 0.00730 0.46580 0.36140 1.00000 0.01532 O5 0.36140 0.14180 0.06900 1.00000 0.02786 O6 0.72450 0.12270 0.19740 1.00000 0.01469 O7 0.24380 0.12290 0.29570 1.00000 0.01659 O8 0.60730 0.10680 0.42640 1.00000 0.02837 H11 0.48700 0.37200 0.05100 0.85000 0.06333 H21 0.51000 0.36400 0.42600 0.86000 0.06333 H22 0.53000 0.36700 0.32000 0.86000 0.06333 OW1 0.39320 0.34590 0.10220 0.85000 0.02292 OW2 0.59130 0.38290 0.39080 0.86000 0.05674 OW10 0.38800 0.39600 0.09900 0.15000 0.02280 OW20 0.58400 0.40900 0.39200 0.14000 0.05699 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 0.01096 0.00862 0.00696 0.00066 0.00470 0.00028 Ca2 0.01069 0.00905 0.00668 -0.00004 0.00461 -0.00007 C1 0.01559 0.00409 0.01157 -0.00101 0.00602 0.00049 C2 0.01347 0.01056 0.00659 -0.00004 0.00533 -0.00078 C3 0.01055 0.01907 0.01180 -0.00044 0.00487 -0.00028 C4 0.01123 0.02047 0.01092 -0.00044 0.00593 -0.00014 O1 0.02705 0.00980 0.00972 -0.00123 0.00957 -0.00190 O2 0.02621 0.00927 0.01065 -0.00074 0.01035 0.00106 O3 0.02844 0.00948 0.00982 -0.00175 0.00997 0.00028 O4 0.02805 0.00980 0.01115 -0.00175 0.01043 -0.00261 O5 0.01197 0.05958 0.01208 0.00294 0.00393 0.00662 O6 0.01071 0.02359 0.01194 0.00110 0.00613 0.00099 O7 0.00873 0.02887 0.01350 0.00009 0.00544 -0.00099 O8 0.01178 0.06216 0.01171 0.00381 0.00459 0.00373 OW1 0.02003 0.03415 0.01650 0.00228 0.00854 0.00698 OW2 0.01486 0.14351 0.01290 -0.00083 0.00562 -0.00641