data_global _chemical_name_mineral 'Joesmithite' loop_ _publ_author_name 'Moore P B' 'Davis A M' 'Van Derveer D G' 'Sen Gutpa P K' _journal_name_full 'Mineralogy and Petrology' _journal_volume 48 _journal_year 1993 _journal_page_first 97 _journal_page_last 113 _publ_section_title ; Joesmithite, a plumbous amphibole revisited and comments on bond valences ; _database_code_amcsd 0014625 _chemical_compound_source 'Langban, Sweden' _chemical_formula_sum '(Pb.928 K.072) Mg2.551 Fe2.449 (Ca1.9 Na.1) Si6.306 Be1.694 O24 H2' _cell_length_a 9.915 _cell_length_b 17.951 _cell_length_c 5.243 _cell_angle_alpha 90 _cell_angle_beta 105.95 _cell_angle_gamma 90 _cell_volume 897.246 _exptl_crystal_density_diffrn 3.889 _symmetry_space_group_name_H-M 'P 1 2/a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2-x,y,-z' '1/2+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 PbA 0.25000 0.28331 0.00000 0.92800 0.01938 KA 0.25000 0.28331 0.00000 0.07200 0.01938 MgM1 0.75000 0.34250 0.50000 0.29100 0.00355 FeM1 0.75000 0.34250 0.50000 0.70900 0.00355 MgM1* 0.75000 0.16190 0.50000 0.87900 0.00494 FeM1* 0.75000 0.16190 0.50000 0.12100 0.00494 FeM2 0.75000 0.42766 0.00000 1.00000 0.00507 MgM2* 0.75000 0.07250 0.00000 0.86400 0.00405 FeM2* 0.75000 0.07250 0.00000 0.13600 0.00405 MgM3 0.75000 0.25590 0.00000 0.51700 0.00481 FeM3 0.75000 0.25590 0.00000 0.48300 0.00481 CaY1 0.25000 0.45780 0.50000 0.98000 0.00684 NaY1 0.25000 0.45780 0.50000 0.02000 0.00684 CaY2 0.25000 0.03030 0.50000 0.92000 0.00697 NaY2 0.25000 0.03030 0.50000 0.08000 0.00697 SiT1 0.46200 0.08020 0.18910 1.00000 0.00393 SiT2 0.47160 0.17000 0.69580 1.00000 0.00418 SiT3 0.45930 0.42120 0.17680 1.00000 0.00443 SiT4 0.47420 0.33620 0.68500 0.15300 0.02153 BeT4 0.47420 0.33620 0.68500 0.84700 0.02153 O1 0.63090 0.42620 0.26580 1.00000 0.00633 O2 0.64440 0.34290 -0.22730 1.00000 0.00760 O-H3 0.64110 0.25350 0.28900 1.00000 0.00760 O4 0.64000 0.16460 -0.21890 1.00000 0.00760 O5 0.63010 0.07830 0.27200 1.00000 0.00760 O6 0.38210 0.49780 0.20900 1.00000 0.00760 O7 0.39980 0.38790 -0.12560 1.00000 0.00380 O8 0.40860 0.36220 0.37220 1.00000 0.00760 O9 0.41850 0.25260 0.71700 1.00000 0.01013 O10 0.40440 0.11490 -0.11700 1.00000 0.00760 O11 0.40830 0.13750 0.39320 1.00000 0.00760 O12 0.38370 0.00430 0.20780 1.00000 0.00887 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 PbA 0.01390 0.01020 0.03610 0.00000 0.01050 0.00000 KA 0.01390 0.01020 0.03610 0.00000 0.01050 0.00000 MgM1 0.00320 0.00470 0.00250 0.00000 0.00020 0.00000 FeM1 0.00320 0.00470 0.00250 0.00000 0.00020 0.00000 MgM1' 0.00500 0.00500 0.00400 0.00000 0.00100 0.00000 FeM1' 0.00500 0.00500 0.00400 0.00000 0.00100 0.00000 FeM2 0.00480 0.00640 0.00350 0.00000 0.00030 0.00000 MgM2' 0.00300 0.00500 0.00500 0.00000 0.00000 0.00000 FeM2' 0.00300 0.00500 0.00500 0.00000 0.00000 0.00000 MgM3 0.00570 0.00470 0.00220 0.00000 0.00170 0.00000 FeM3 0.00570 0.00470 0.00220 0.00000 0.00170 0.00000 CaY1 0.00780 0.00880 0.00500 0.00000 0.00330 0.00000 NaY1 0.00780 0.00880 0.00500 0.00000 0.00330 0.00000 CaY2 0.00570 0.01000 0.00600 0.00000 0.00220 0.00000 NaY2 0.00570 0.01000 0.00600 0.00000 0.00220 0.00000 SiT1 0.00310 0.00590 0.00240 0.00100 0.00010 0.00020 SiT2 0.00290 0.00630 0.00210 0.00000 0.00150 0.00010 SiT3 0.00250 0.00620 0.00340 0.00090 0.00080 0.00010 SiT4 0.01700 0.02500 0.02300 -0.00100 0.00500 -0.00300 BeT4 0.01700 0.02500 0.02300 -0.00100 0.00500 -0.00300 O1 0.00400 0.00900 0.00400 0.00300 -0.00100 -0.00100 O2 0.00500 0.01000 0.00800 -0.00100 0.00100 0.00000 O-H3 0.00700 0.00700 0.00900 -0.00100 0.00100 0.00100 O4 0.00400 0.01000 0.00800 0.00100 0.00200 0.00200 O5 0.00500 0.01100 0.00300 -0.00200 -0.00200 0.00000 O6 0.00800 0.00700 0.00700 0.00100 -0.00100 0.00200 O7 0.00400 0.00500 0.00200 0.00000 -0.00200 -0.00200 O8 0.00300 0.00900 0.00700 0.00000 -0.00200 0.00200 O9 0.00800 0.01200 0.01100 -0.00200 0.00300 0.00300 O10 0.00500 0.01000 0.00500 0.00100 -0.00300 0.00200 O11 0.00200 0.01500 0.00500 0.00100 -0.00300 -0.00300 O12 0.00600 0.01600 0.00400 -0.00400 -0.00200 0.00000