data_global _chemical_name_mineral 'Miserite' loop_ _publ_author_name 'Scott J D' _journal_name_full 'The Canadian Mineralogist' _journal_volume 14 _journal_year 1976 _journal_page_first 515 _journal_page_last 528 _publ_section_title ; Crystal structure of miserite, a Zoltai Type 5 structure ; _database_code_amcsd 0005127 _chemical_formula_sum 'Ca10.54 K2.26 (Y1.12 La.14 Ce.22 Pr.04 Nd.2 Dy.12 Er.06 Tb.1) Si16 O46.53 F2 H3.06' _cell_length_a 10.100 _cell_length_b 16.014 _cell_length_c 7.377 _cell_angle_alpha 96.42 _cell_angle_beta 111.15 _cell_angle_gamma 76.57 _cell_volume 1081.847 _exptl_crystal_density_diffrn 3.032 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,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 CaZ 0.00000 0.00000 0.50000 0.54000 ? KZ 0.00000 0.00000 0.50000 0.26000 ? K 0.32021 0.99315 0.15955 1.00000 ? YX 0.00757 0.60253 0.15005 0.56000 ? LaX 0.00757 0.60253 0.15005 0.07000 ? CeX 0.00757 0.60253 0.15005 0.11000 ? PrX 0.00757 0.60253 0.15005 0.02000 ? NdX 0.00757 0.60253 0.15005 0.10000 ? DyX 0.00757 0.60253 0.15005 0.06000 ? ErX 0.00757 0.60253 0.15005 0.03000 ? TbX 0.00757 0.60253 0.15005 0.05000 ? Ca1 0.40066 0.26328 0.51548 1.00000 ? Ca2 0.40829 0.25742 0.02070 1.00000 ? Ca3 0.36304 0.61689 0.07902 1.00000 ? Ca4 0.00483 0.40187 0.34005 1.00000 ? Ca5 0.64636 0.38063 0.40674 1.00000 ? Si1 0.28670 0.44355 0.29577 1.00000 ? Si2 0.71369 0.55740 0.27878 1.00000 ? Si3 0.70028 0.90456 0.32885 1.00000 ? Si4 0.61346 0.10334 0.33692 1.00000 ? Si5 0.76951 0.18751 0.14196 1.00000 ? Si6 0.90073 0.81847 0.11888 1.00000 ? Si7 0.23322 0.80826 0.28473 1.00000 ? Si8 0.09730 0.18089 0.30029 1.00000 ? O1 0.12345 0.45144 0.13560 1.00000 0.01444 O2 0.40191 0.35875 0.26502 1.00000 0.01494 O3 0.34456 0.52995 0.29881 1.00000 0.01710 O4 0.73283 0.57700 0.50477 1.00000 ? O5 0.59977 0.63990 0.17052 1.00000 0.01634 O6 0.88067 0.55533 0.29494 1.00000 0.01596 O7 0.67354 0.46506 0.20091 1.00000 0.02457 O8 0.60037 0.83471 0.24654 1.00000 0.01912 O9 0.60012 0.00046 0.29928 1.00000 0.01988 O10 0.80172 0.90022 0.19590 1.00000 0.01824 O11 0.20706 0.10629 0.43929 1.00000 0.01646 O12 0.44704 0.15462 0.27408 1.00000 0.02001 O13 0.69893 0.11796 0.19834 1.00000 0.01849 O14 0.71489 0.11252 0.56477 1.00000 0.02330 O15 0.65205 0.27387 0.13538 1.00000 0.01710 O16 0.93578 0.18125 0.29619 1.00000 0.02001 O17 0.22355 0.83779 0.07440 1.00000 0.01874 O18 0.85352 0.72919 0.11145 1.00000 0.01596 O19 0.06830 0.80492 0.27437 1.00000 0.02052 O20 0.34777 0.71819 0.34867 1.00000 0.01798 O21 0.14822 0.27164 0.37394 1.00000 0.01494 O22 0.09514 0.15516 0.08265 1.00000 0.01748 O-H 0.88014 0.35558 0.03173 1.00000 ? F 0.11449 0.63584 0.46082 1.00000 ? Wat 0.00000 0.00000 0.00000 0.53000 ? 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 CaZ 0.00572 0.01707 0.01493 0.00153 -0.00376 -0.00168 KZ 0.00572 0.01707 0.01493 0.00153 -0.00376 -0.00168 K 0.02031 0.01854 0.01655 -0.00334 0.00726 -0.00071 YX 0.02259 0.02272 0.01885 -0.00756 0.00250 0.00564 LaX 0.02259 0.02272 0.01885 -0.00756 0.00250 0.00564 CeX 0.02259 0.02272 0.01885 -0.00756 0.00250 0.00564 PrX 0.02259 0.02272 0.01885 -0.00756 0.00250 0.00564 NdX 0.02259 0.02272 0.01885 -0.00756 0.00250 0.00564 DyX 0.02259 0.02272 0.01885 -0.00756 0.00250 0.00564 ErX 0.02259 0.02272 0.01885 -0.00756 0.00250 0.00564 TbX 0.02259 0.02272 0.01885 -0.00756 0.00250 0.00564 Ca1 0.00947 0.01609 0.01143 -0.00145 -0.00469 0.00754 Ca2 0.01317 0.00995 0.00858 -0.00327 0.00222 0.00510 Ca3 0.01519 0.02112 0.00970 -0.00850 0.00250 0.00434 Ca4 0.01484 0.00712 0.01667 -0.00327 0.00337 0.00271 Ca5 0.01605 0.01670 0.00975 -0.00785 0.00010 0.00510 Si1 0.00998 0.01437 0.00376 -0.00443 -0.00093 0.00374 Si2 0.00998 0.01044 0.00606 0.00153 0.00026 0.00494 Si3 0.01312 0.00896 0.00549 -0.00116 0.00273 0.00418 Si4 0.00998 0.00860 0.00791 -0.00167 0.00051 0.00353 Si5 0.00611 0.01154 0.00827 -0.00167 0.00148 0.00369 Si6 0.01041 0.01805 0.00254 -0.00356 0.00119 -0.00098 Si7 0.00774 0.01437 0.00443 -0.00160 -0.00019 0.00249 Si8 0.01398 0.01179 0.00309 -0.00901 0.00299 -0.00043 O4 0.02358 0.01928 0.01437 -0.00320 0.00466 -0.00005 O-H 0.01665 0.02051 0.02070 -0.00138 0.00687 0.00580 F 0.03575 0.03229 0.03615 -0.01185 0.00719 -0.00092 Wat 0.10313 0.05882 0.08951 0.00400 0.02668 -0.00060