data_global _chemical_name_mineral 'Scawtite' loop_ _publ_author_name 'Grice J D' _journal_name_full 'The Canadian Mineralogist' _journal_volume 43 _journal_year 2005 _journal_page_first 1489 _journal_page_last 1500 _publ_section_title ; The structure of spurrite, tilleyite and scawtite, and relationships to other silicate-carbonate minerals ; _database_code_amcsd 0006058 _chemical_compound_source 'Scawt Hill, near Larne, County Antrim, Ireland' _chemical_formula_sum 'Ca7 Si6 C O23 H4' _cell_length_a 6.631 _cell_length_b 15.195 _cell_length_c 10.121 _cell_angle_alpha 90 _cell_angle_beta 100.59 _cell_angle_gamma 90 _cell_volume 1002.403 _exptl_crystal_density_diffrn 2.760 _symmetry_space_group_name_H-M 'I 1 m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,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 _atom_site_U_iso_or_equiv Ca1 0.20664 0.14449 0.21917 0.01170 Ca1B 0.80760 0.86435 0.79532 0.01300 Ca2 0.49976 0.25090 0.00167 0.01060 Ca3 0.47870 0.00000 -0.00451 0.01230 Si1 0.70664 0.10401 0.27399 0.00830 Si1B 0.29443 0.10419 0.72753 0.00840 Si2 -0.00006 0.32340 0.00377 0.00880 C 0.00320 0.00000 -0.00650 0.01600 O1 0.90130 0.39530 0.09390 0.01560 O1B 0.58570 0.10870 0.40120 0.01630 O2 0.18650 0.27250 0.09510 0.01260 O2B 0.81960 0.73480 0.91781 0.01260 O3 0.53440 0.87680 0.14300 0.01220 O3B 0.47140 0.87290 0.85380 0.01220 O4 0.59170 0.66140 0.20040 0.01430 O4B 0.91000 0.83830 0.30310 0.01430 O5 0.23000 0.00000 0.74810 0.01410 O5B 0.77940 0.00000 0.26600 0.01360 OW6 0.20150 0.00000 0.33560 0.01810 OW6B 0.79310 0.00000 0.64790 0.01960 O7 0.09370 0.07250 0.01620 0.07600 O8 0.31870 0.50000 0.43320 0.02740 H61 0.06100 0.00000 0.33300 0.07000 H62 0.17000 0.00000 0.42400 0.22000 H6B1 0.71900 0.00000 0.56300 0.05000 H6B2 0.92300 0.00000 0.63300 0.05000 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 Ca1 0.01320 0.01100 0.01100 -0.00070 0.00400 -0.00070 Ca1B 0.01420 0.01030 0.01580 0.00030 0.00620 -0.00020 Ca2 0.01180 0.01000 0.01030 0.00030 0.00320 0.00010 Ca3 0.01650 0.00990 0.01090 0.00000 0.00400 0.00000 Si1 0.00840 0.00870 0.00780 -0.00030 0.00150 -0.00080 Si1B 0.00824 0.00850 0.00840 0.00020 0.00170 0.00080 Si2 0.00810 0.01060 0.00790 0.00030 0.00180 0.00050 C 0.01100 0.02500 0.01100 0.00000 0.00040 0.00000 O1 0.02020 0.01500 0.01470 0.00000 0.01010 -0.00080 O1B 0.02040 0.01660 0.01490 -0.00120 0.01120 -0.00430 O2 0.01190 0.01270 0.01250 0.00040 0.00030 0.00220 O2B 0.00810 0.01570 0.01260 0.00153 -0.00130 0.00220 O3 0.01250 0.01290 0.00960 -0.00040 -0.00200 0.00070 O3B 0.01190 0.01190 0.01230 0.00080 0.00070 0.00000 O4 0.01140 0.01380 0.01870 0.00350 0.00530 0.00430 O4B 0.01200 0.01340 0.01780 0.00300 0.00380 0.00380 O5 0.01590 0.01010 0.01820 0.00000 0.00860 0.00000 O5B 0.01250 0.00880 0.02050 0.00000 0.00580 0.00000 OW6 0.01510 0.01390 0.02400 0.00000 0.00190 0.00000 OW6B 0.01800 0.01800 0.02200 0.00000 0.00140 0.00000 O7 0.10300 0.09500 0.04100 -0.08500 0.04400 -0.04700 O8 0.01300 0.05300 0.01600 0.00000 0.00330 0.00000