data_global _chemical_name_mineral 'Ashburtonite' loop_ _publ_author_name 'Grice J D' 'Nickel E H' 'Gault R A' _journal_name_full 'American Mineralogist' _journal_volume 76 _journal_year 1991 _journal_page_first 1701 _journal_page_last 1707 _publ_section_title ; Ashburtonite, a new bicarbonate-silicate mineral from Ashburton Downs, Western Australia: Description and structure determination ; _database_code_amcsd 0001412 _chemical_formula_sum 'Si4 Cu4 Pb4 C4 O28 Cl' _cell_length_a 14.234 _cell_length_b 14.234 _cell_length_c 6.103 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1236.509 _exptl_crystal_density_diffrn 4.638 _symmetry_space_group_name_H-M 'I 4/m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' 'y,-x,-z' '1/2+y,1/2-x,1/2-z' '-y,x,z' '1/2-y,1/2+x,1/2+z' 'x,y,-z' '1/2+x,1/2+y,1/2-z' '-x,-y,z' '1/2-x,1/2-y,1/2+z' '-y,x,-z' '1/2-y,1/2+x,1/2-z' 'y,-x,z' '1/2+y,1/2-x,1/2+z' '-x,-y,-z' '1/2-x,1/2-y,1/2-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Si 0.11670 0.10640 0.50000 Cu 0.25000 0.25000 0.25000 Pb 0.21321 0.03767 0.00000 C 0.43800 0.85900 0.00000 O1 0.16370 0.14550 0.72450 O2 0.30270 0.18050 0.00000 O3 0.00620 0.13050 0.50000 O4 0.35050 0.86410 0.00000 O5 0.48390 0.85560 0.17820 Cl 0.00000 0.00000 0.00000 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 Si 0.00860 0.00580 0.00860 -0.00080 0.00000 0.00000 Cu 0.01480 0.01040 0.01120 -0.00740 0.00220 -0.00140 Pb 0.01680 0.00800 0.01510 -0.00010 0.00000 0.00000 C 0.02100 0.06800 0.04900 -0.01000 0.00000 0.00000 O1 0.00800 0.00900 0.01600 -0.00600 -0.00400 0.00400 O2 0.00400 0.01300 0.01300 -0.00100 0.00000 0.00000 O3 0.00300 0.02900 0.02600 -0.00100 0.00000 0.00000 O4 0.06200 0.06200 0.06700 -0.01100 0.00000 0.00000 O5 0.05700 0.08100 0.10200 -0.00500 -0.01800 0.02300 Cl 0.01600 0.01600 0.02200 0.00000 0.00000 0.00000