data_global _chemical_name_mineral 'Molybdophyllite' loop_ _publ_author_name 'Kolitsch U' 'Merlino S' 'Holtstam D' _journal_name_full 'Mineralogical Magazine' _journal_volume 76 _journal_year 2012 _journal_page_first 493 _journal_page_last 512 _publ_section_title ; Molybdophyllite: crystal chemistry, crystal structure, OD character and modular relationships with britvinite Sample 221135 ; _database_code_amcsd 0018886 _chemical_compound_source 'Harstigen, Filipstad, Sweden' _chemical_formula_sum 'Pb8 Mg9 Si10 C3 (O48 H10)' _cell_length_a 16.232 _cell_length_b 9.373 _cell_length_c 14.060 _cell_angle_alpha 90 _cell_angle_beta 97.36 _cell_angle_gamma 90 _cell_volume 2121.500 _exptl_crystal_density_diffrn 4.651 _symmetry_space_group_name_H-M 'C 1 2 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' '-x,y,-z' '1/2-x,1/2+y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Pb1 0.53822 0.76414 0.34453 0.02550 Pb2 0.26645 0.24371 0.34476 0.02620 Pb3 0.32704 0.63950 0.44455 0.04000 Pb4 0.64230 0.41228 0.34460 0.02590 Mg1 0.50000 0.30800 0.00000 0.01900 Mg2 0.66440 0.80480 0.00570 0.01900 Mg3 0.50000 0.97200 0.00000 0.02400 Mg4 0.16700 0.97370 0.00910 0.02200 Mg5 0.66630 0.14070 -0.00340 0.02100 Mg6 0.50000 0.63900 0.00000 0.01900 Si1 0.63390 0.99120 0.19820 0.02500 Si2 0.46460 0.13850 0.18960 0.02700 Si3 0.29970 0.64030 0.18940 0.01900 Si4 0.30870 0.96070 0.19780 0.02300 Si5 0.45680 0.46340 0.19730 0.02300 C1 0.00000 -0.02500 0.50000 0.06000 C2 0.16700 0.48800 0.50200 0.07000 O-H1 0.45400 0.81100 0.07300 0.02300 O2 0.28320 0.64100 0.07400 0.01300 O-H3 0.78900 0.81100 0.07200 0.01600 O-H4 0.38130 0.30400 -0.07800 0.01500 O5 0.39000 0.05000 0.23900 0.03100 O6 0.55200 0.07500 0.23700 0.03100 O7 0.62100 0.97900 0.08000 0.02500 O8 0.46100 0.30600 0.23100 0.02500 O9 0.45600 0.13700 0.07800 0.02500 O10 0.44940 0.46900 0.07800 0.02200 O-H11 0.62120 0.64200 0.07200 0.02100 O12 0.29600 0.97100 0.08100 0.04300 O13 0.32300 0.79400 0.23200 0.03300 O14 0.65420 0.64200 0.39300 0.02300 O15 0.71400 0.09200 0.23000 0.02400 O16 0.24000 0.02300 0.25700 0.02600 O17 0.37200 0.52800 0.23000 0.03200 O18 0.53200 0.54200 0.25400 0.02300 O19 0.64500 0.85200 0.25700 0.03400 Wat20 0.50000 0.14000 0.50000 0.02100 OC1 0.50000 0.62500 0.50000 0.02700 OC4 0.60400 0.89800 0.50000 0.04500 OC3 0.33500 0.10300 0.50500 0.05200 OC2 0.06900 -0.09000 0.50200 0.04400 OC5 0.24300 0.39800 0.49600 0.06100 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 Pb1 0.02950 0.02320 0.02260 0.00040 -0.00140 0.00290 Pb2 0.03230 0.02290 0.02400 -0.00130 0.00490 0.00170 Pb3 0.05880 0.05050 0.00910 -0.00030 -0.00190 0.00140 Pb4 0.03270 0.02150 0.02240 0.00130 -0.00060 -0.00320 Si1 0.03300 0.01300 0.03100 -0.00700 0.00800 0.00200 Si2 0.04000 0.02000 0.02000 0.00400 0.00600 -0.00300 Si3 0.03700 0.01200 0.00700 0.00400 -0.00200 -0.00400 Si4 0.03700 0.01900 0.01500 0.00000 0.00600 -0.00900 Si5 0.03000 0.00900 0.02700 0.00500 -0.00700 -0.00500