data_global _chemical_name_mineral 'Fencooperite' loop_ _publ_author_name 'Grice J D' _journal_name_full 'The Canadian Mineralogist' _journal_volume 39 _journal_year 2001 _journal_page_first 1065 _journal_page_last 1071 _publ_section_title ; The crystal structure of fencooperite: Unique [Fe3O13] pinwheels cross-connected by [Si8O22] islands ; _database_code_amcsd 0005724 _chemical_formula_sum 'Ba6 Fe3 Si8 C2 O31.38 (Cl1.62 H1.38)' _cell_length_a 10.7409 _cell_length_b 10.7409 _cell_length_c 7.0955 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 708.916 _exptl_crystal_density_diffrn 4.219 _symmetry_space_group_name_H-M 'P 3 m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-y,-x,z' '-y,x-y,z' 'x,x-y,z' '-x+y,-x,z' '-x+y,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 Ba1 0.82749 0.17251 0.00000 1.00000 0.02160 Ba2 0.51607 0.48393 0.50060 1.00000 0.01340 Fe 0.43730 0.56270 0.00100 1.00000 0.00980 Si1 0.00000 0.00000 0.72180 1.00000 0.00700 Si2 0.16780 0.33560 0.72840 1.00000 0.00920 Si3 0.00000 0.00000 0.27890 1.00000 0.00800 Si4 0.16690 0.83310 0.27040 1.00000 0.01180 C1 0.66667 0.33333 0.18100 1.00000 0.04900 C2 0.66667 0.33333 0.71600 1.00000 0.03900 O1 0.00000 0.00000 0.49800 1.00000 0.04700 O2 0.08220 0.16440 0.79700 1.00000 0.01900 O3 0.33160 -0.07770 0.80400 1.00000 0.02400 O4 0.16700 0.33400 0.50500 1.00000 0.06000 O5 0.08190 0.16380 0.19900 1.00000 0.01200 O6 0.59330 -0.07690 0.19600 1.00000 0.01900 O7 0.33333 0.66667 -0.00600 1.00000 0.01800 O8 0.59720 0.40280 0.17600 1.00000 0.06200 O9 0.73660 0.26340 0.71100 1.00000 0.03600 OW10 0.33333 0.66667 0.50400 1.00000 0.04800 Cl 0.83610 0.16390 0.50100 0.54000 0.03400 O-H 0.83610 0.16390 0.50100 0.46000 0.03400 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 Ba1 0.01010 0.01010 0.04470 0.00530 -0.00030 0.00030 Ba2 0.01320 0.01320 0.00910 0.00320 0.00010 -0.00010 Fe 0.00750 0.00750 0.01150 0.00150 -0.00020 0.00020 Si1 0.00500 0.00500 0.01000 0.00270 0.00000 0.00000 Si2 0.01500 0.00700 0.00200 0.00360 0.00080 0.00200 Si3 0.01000 0.01000 0.00400 0.00530 0.00000 0.00000 Si4 0.02000 0.02000 0.00600 0.01900 0.00110 -0.00110 O1 0.06500 0.06500 0.00900 0.03200 0.00000 0.00000 O2 0.03000 0.01400 0.00800 0.00700 0.00200 0.00500 O3 0.01400 0.03600 0.02500 0.01400 0.01100 0.01700 O4 0.11900 0.01900 0.00700 0.01000 -0.00200 -0.00400 O5 0.01500 0.01100 0.00900 0.00600 -0.00100 -0.00200 O6 0.01100 0.02500 0.02300 0.01000 0.00000 -0.01100 O7 0.00700 0.00700 0.04100 0.00300 0.00000 0.00000 O8 0.04100 0.04100 0.10000 0.01800 0.00800 -0.00800 O9 0.02700 0.02700 0.05500 0.00140 0.00400 -0.00400 OW10 0.05200 0.05200 0.04100 0.02600 0.00000 0.00000 Cl 0.03100 0.03100 0.03200 0.00800 0.00000 0.00000 O-H 0.03100 0.03100 0.03200 0.00800 0.00000 0.00000