data_global _chemical_name_mineral 'Hyttsjoite' loop_ _publ_author_name 'Grew E S' 'Peacor D R' 'Rouse R C' 'Yates M G' 'Su S-C' 'Marquez N' _journal_name_full 'American Mineralogist' _journal_volume 81 _journal_year 1996 _journal_page_first 743 _journal_page_last 753 _publ_section_title ; Hyttsjoite, a new, complex layered plumbosilicate with unique tetrahedral sheets from Langban, Sweden Note: U(1,2) for Ca3 and Fe changed to match symmetry constraints. ; _database_code_amcsd 0001799 _chemical_formula_sum 'Pb18 Ba2 Ca5 Fe2 Mn2 Si30 Cl O96' _cell_length_a 9.865 _cell_length_b 9.865 _cell_length_c 79.45 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 6696.050 _exptl_crystal_density_diffrn 5.089 _symmetry_space_group_name_H-M 'R -3' loop_ _space_group_symop_operation_xyz 'x,y,z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' 'y,-x+y,-z' '2/3+y,1/3-x+y,1/3-z' '1/3+y,2/3-x+y,2/3-z' '-x+y,-x,z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+z' '-x,-y,-z' '2/3-x,1/3-y,1/3-z' '1/3-x,2/3-y,2/3-z' '-y,x-y,z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' 'x-y,x,-z' '2/3+x-y,1/3+x,1/3-z' '1/3+x-y,2/3+x,2/3-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Pb1 0.67840 0.11880 0.64931 ? Pb2 0.07030 0.39860 0.18584 ? Pb3 0.44690 0.08000 0.73591 ? Ba 0.00000 0.00000 0.08632 ? Ca1 0.00000 0.00000 0.00000 ? Ca2 0.00000 0.00000 0.78720 ? Ca3 0.00000 0.00000 0.83090 ? Fe 0.00000 0.00000 0.13060 ? Mn 0.00000 0.00000 0.04000 ? Si1 0.00000 0.00000 0.43650 ? Si2 0.25560 0.34630 0.72600 ? Si3 0.35380 0.08620 0.14430 ? Si4 0.00000 0.00000 0.64820 ? Si5 0.58240 0.59230 0.30820 ? Si6 0.57840 0.00340 0.22240 ? Si7 0.00000 0.00000 0.27730 0.00500 Cl 0.00000 0.00000 0.50000 0.02900 O1 0.52000 0.87100 0.43640 0.02800 O2 0.19400 0.46800 0.72280 0.00500 O3 0.89800 0.07100 0.44410 0.01300 O4 0.24700 0.31900 0.17480 0.01000 O5 0.59300 0.45200 0.21740 0.00400 O6 0.32400 0.98200 0.29020 0.01000 O7 0.05100 0.33100 0.32220 0.01500 O8 0.89900 0.82500 0.27000 0.01500 O9 0.17600 0.06800 0.35950 0.00500 O10 0.71800 0.20400 0.18600 0.00500 O11 0.37100 0.01800 0.12580 0.02900 O12 0.00000 0.00000 0.41680 0.00400 O13 0.19200 0.05900 0.18980 0.01000 O14 0.85600 0.42500 0.31180 0.01600 O15 0.62600 0.60000 0.25880 0.01500 O16 0.66300 0.03300 0.23950 0.03500 O17 0.00000 0.00000 0.33060 0.02000 O18 0.00000 0.00000 0.29680 0.01000 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 0.01210 0.01670 0.01530 0.00510 0.00090 0.00060 Pb2 0.01580 0.00870 0.01500 0.00620 -0.00010 -0.00110 Pb3 0.01880 0.01780 0.01300 0.01180 0.00030 0.00100 Ba 0.01200 0.01200 0.01600 0.00600 0.00000 0.00000 Ca1 0.00800 0.00800 0.02700 0.00400 0.00000 0.00000 Ca2 0.02200 0.02200 0.03100 0.01100 0.00000 0.00000 Ca3 0.00900 0.00900 0.01200 0.00450 0.00000 0.00000 Fe 0.00900 0.00900 0.01700 0.00450 0.00000 0.00000 Mn 0.01200 0.01200 0.02000 0.00600 0.00000 0.00000 Si1 0.00200 0.00200 0.01000 0.00100 0.00000 0.00000 Si2 0.00400 0.01500 0.00700 0.00500 0.00100 -0.00100 Si3 0.00600 0.00900 0.02000 0.00500 -0.00100 0.00100 Si4 0.00200 0.00200 0.01400 0.00100 0.00000 0.00000 Si5 0.01100 0.01500 0.00800 0.01100 0.00000 -0.00300 Si6 0.01100 0.01800 0.00600 0.01100 -0.00200 -0.00300