data_global _chemical_name_mineral 'Mereheadite' loop_ _publ_author_name 'Krivovichev S V' 'Turner R' 'Rumsey M' 'Sidra O I' 'Kirk C A' _journal_name_full 'Mineralogical Magazine' _journal_volume 73 _journal_year 2009 _journal_page_first 103 _journal_page_last 117 _publ_section_title ; The crystal structure and chemistry of mereheadite ; _database_code_amcsd 0014589 _chemical_compound_source 'Merehead Quarry, Cranmore, Somerset, England' _chemical_formula_sum 'Pb47 Cl25 O46 C B2 H13' _cell_length_a 17.372 _cell_length_b 27.9419 _cell_length_c 10.6661 _cell_angle_alpha 90 _cell_angle_beta 93.152 _cell_angle_gamma 90 _cell_volume 5169.563 _exptl_crystal_density_diffrn 7.328 _symmetry_space_group_name_H-M 'C 1 m 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_occupancy _atom_site_U_iso_or_equiv Pb1 0.85720 0.89881 0.41340 1.00000 0.02340 Pb2 0.16330 0.40752 -0.20850 1.00000 0.02460 Pb3 -0.23370 0.20451 -0.42390 1.00000 0.02300 Pb4 0.95560 0.00000 0.15100 1.00000 0.03900 Pb5 0.05500 0.30060 -0.01080 1.00000 0.02390 Pb6 -0.02550 0.20338 -0.43370 1.00000 0.02450 Pb7 0.68420 0.90091 0.15520 1.00000 0.02380 Pb8 0.37280 0.19248 0.40160 1.00000 0.02270 Pb9 0.47550 0.10024 0.19020 1.00000 0.02230 Pb10 -0.11590 0.09839 -0.24800 1.00000 0.02350 Pb11 0.27420 0.10202 -0.41090 1.00000 0.02210 Pb12 0.28950 0.00000 0.27690 0.92200 0.02310 Pb13 -0.10900 0.30524 -0.25340 1.00000 0.02150 Pb14 0.18150 0.00000 0.76270 1.00000 0.02550 Pb15 0.00010 0.39648 -0.44000 1.00000 0.02300 Pb16 0.36940 0.30180 0.06060 0.92500 0.01930 Pb17 0.07380 0.10482 -0.02310 1.00000 0.02800 Pb18 0.20550 0.19920 0.13200 1.00000 0.02860 Pb19 0.77270 0.00000 0.60240 1.00000 0.01960 Pb20 0.58710 0.19535 0.34950 1.00000 0.02320 Pb21 -0.22150 0.00000 -0.05170 1.00000 0.02330 Pb22 0.16360 0.19533 -0.22870 1.00000 0.02370 Pb23 0.56700 0.00000 0.01020 1.00000 0.02310 Pb24 0.29040 0.10332 -0.06900 1.00000 0.02350 Pb25 0.60480 0.00000 0.35850 1.00000 0.02460 Pb26 0.39000 0.00000 0.76480 1.00000 0.02100 Pb27 0.10060 0.10703 -0.64030 1.00000 0.02930 Pb28 0.98680 0.00000 0.56850 1.00000 0.03000 Cl1 0.17200 0.19830 -0.54900 1.00000 0.03400 Cl2 -0.02000 0.39890 -0.12200 1.00000 0.04200 Cl3 0.35900 0.00000 0.04100 1.00000 0.03300 Cl4 0.17900 0.00000 0.45700 1.00000 0.03800 Cl5 0.37500 0.40140 0.07800 1.00000 0.04100 Cl6 0.08500 0.10320 -0.32100 1.00000 0.04000 Cl7 0.09700 0.50000 -0.30300 1.00000 0.03500 Cl8 0.76300 0.00000 0.25700 1.00000 0.03900 Cl9 0.39380 0.19830 0.08100 1.00000 0.02500 Cl10 0.97700 0.00000 0.85800 1.00000 0.03200 Cl11 0.06400 0.30300 -0.35100 1.00000 0.02200 Cl12 0.26700 0.10210 0.24700 1.00000 0.03600 Cl13 0.48000 0.30150 -0.12500 1.00000 0.03400 Cl14 0.28900 0.29810 0.29300 1.00000 0.03400 Cl15 0.68100 0.89730 0.46800 1.00000 0.02000 Pb1A 0.18700 0.00000 0.15700 0.07800 0.02000 Pb2A 0.47400 0.30300 0.19400 0.07500 0.01800 O1 -0.11100 0.35900 -0.41000 1.00000 0.01400 O2 0.27300 0.15700 -0.25000 1.00000 0.01900 O3 0.28900 0.05300 0.75700 1.00000 0.03100 O4 0.58200 0.94600 0.20600 1.00000 0.01600 O5 0.57200 0.15300 0.15400 1.00000 0.02000 O6 0.17100 0.44600 -0.02500 1.00000 0.01100 O7 -0.13300 0.25400 -0.41700 1.00000 0.02600 O8 -0.00900 0.35700 -0.62500 1.00000 0.02200 O9 -0.13900 0.15210 -0.41700 1.00000 0.01000 O10 0.17600 0.15400 -0.04200 1.00000 0.01400 O11 0.77500 0.94800 0.76600 1.00000 0.01400 O12 -0.11200 0.05000 -0.41800 1.00000 0.01800 O-H1 0.17600 0.05000 -0.04900 1.00000 0.02800 O-H2 -0.02200 0.13600 -0.61100 1.00000 0.03200 O-H3 0.47800 0.24330 0.38600 1.00000 0.00800 O-H4 0.09300 0.15700 0.18400 1.00000 0.04000 O-H5 0.06400 0.05100 0.18600 1.00000 0.03600 O-H6 0.94800 0.00000 0.35400 1.00000 0.06200 O-H7 0.58500 0.25800 0.14500 1.00000 0.02800 C 0.42400 0.00000 0.46600 1.00000 0.06900 O1A 0.47000 0.00000 0.38500 1.00000 0.06900 O1B 0.40500 0.03700 0.52500 1.00000 0.06900 B -0.27000 0.19800 -0.11600 1.00000 0.06900 O2A -0.23800 0.17300 -0.19200 1.00000 0.06900 O2B -0.28300 0.24000 -0.08500 1.00000 0.06900 O2C -0.31100 0.16700 -0.05700 1.00000 0.06900 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 0.02700 0.02100 0.02300 0.00270 0.00400 0.00240 Pb2 0.03000 0.02200 0.02300 -0.00300 0.00200 -0.00090 Pb3 0.02200 0.02100 0.02700 0.00000 0.00500 0.00020 Pb4 0.05700 0.03100 0.03100 0.00000 0.00500 0.00000 Pb5 0.02600 0.02200 0.02400 -0.00130 0.00100 -0.00240 Pb6 0.02700 0.02300 0.02300 0.00230 0.00200 0.00140 Pb7 0.02200 0.02300 0.02600 -0.00060 0.00050 0.00100 Pb8 0.02400 0.02300 0.02100 -0.00290 -0.00070 -0.00040 Pb9 0.02000 0.02000 0.02700 -0.00090 0.00200 -0.00370 Pb10 0.02900 0.02100 0.02000 -0.00210 0.00020 0.00080 Pb11 0.02200 0.02300 0.02100 -0.00270 0.00200 -0.00200 Pb12 0.02600 0.02500 0.01900 0.00000 0.00500 0.00000 Pb13 0.02400 0.02100 0.01900 0.00350 -0.00200 -0.00270 Pb14 0.02400 0.01800 0.03400 0.00000 0.00200 0.00000 Pb15 0.02300 0.02200 0.02400 -0.00400 0.00050 0.00100 Pb16 0.01900 0.02000 0.01900 0.00100 0.00010 -0.00010 Pb17 0.02200 0.02600 0.03600 -0.00170 0.00050 -0.00700 Pb18 0.02500 0.02800 0.03300 0.00070 -0.00100 -0.00600 Pb19 0.02200 0.02200 0.01500 0.00000 0.00200 0.00000 Pb20 0.01900 0.02500 0.02600 -0.00100 -0.00070 0.00000 Pb21 0.01900 0.02700 0.02400 0.00000 -0.00030 0.00000 Pb22 0.02300 0.02200 0.02700 0.00200 0.00500 0.00160 Pb23 0.02100 0.02400 0.02400 0.00000 -0.00060 0.00000 Pb24 0.02400 0.02500 0.02200 0.00130 0.00070 -0.00300 Pb25 0.02500 0.02700 0.02200 0.00000 0.00500 0.00000 Pb26 0.01800 0.02100 0.02400 0.00000 0.00500 0.00000 Pb27 0.03500 0.03000 0.02400 -0.00300 0.00400 0.00100 Pb28 0.03100 0.02900 0.03100 0.00000 0.00500 0.00000 Cl1 0.04000 0.04000 0.01900 -0.02300 -0.00500 0.00300 Cl2 0.03800 0.02800 0.06100 -0.00600 0.01000 -0.00200 Cl3 0.05300 0.03600 0.00900 0.00000 -0.01000 0.00000 Cl4 0.04000 0.02200 0.05200 0.00000 0.01500 0.00000 Cl5 0.04800 0.02600 0.05100 -0.00200 0.02000 0.00400 Cl6 0.05200 0.02400 0.04800 0.00500 0.02100 0.01500 Cl7 0.02000 0.02700 0.06100 0.00000 0.02800 0.00000 Cl8 0.04500 0.03000 0.04400 0.00000 0.03100 0.00000 Cl9 0.00900 0.01900 0.04900 0.00400 0.01300 0.00300 Cl10 0.04700 0.03600 0.01200 0.00000 -0.01000 0.00000 Cl11 0.03700 0.01500 0.01500 -0.00300 -0.00300 -0.00100 Cl12 0.05000 0.02100 0.04000 0.00700 0.01700 -0.01100 Cl13 0.04200 0.03800 0.01900 0.00000 -0.00900 0.00100 Cl14 0.04100 0.01700 0.04500 -0.00800 0.02200 -0.00400 Cl15 0.01400 0.02900 0.01900 0.00700 0.00200 0.00000