data_global _chemical_name_mineral 'Defernite' loop_ _publ_author_name 'Armbruster T' 'Yang P' 'Liebich B W' _journal_name_full 'American Mineralogist' _journal_volume 81 _journal_year 1996 _journal_page_first 625 _journal_page_last 631 _publ_section_title ; Mechanism of the SiO4 for CO3 substitution in defernite, Ca6(CO3)1.58(Si2O7)0.21(OH)7[Cl0.50(OH)0.08(H2O)0.42]: A single-crystal X-ray study at 100 K ; _database_code_amcsd 0001795 _chemical_formula_sum 'Ca6 C1.58 O14.679 Si.84 Cl.498 H7' _cell_length_a 17.744 _cell_length_b 22.601 _cell_length_c 3.633 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1456.950 _exptl_crystal_density_diffrn 2.474 _symmetry_space_group_name_H-M 'P n a m' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,y,1/2-z' '-x,-y,1/2+z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2-z' '1/2+x,1/2-y,z' '1/2-x,1/2+y,-z' '-x,-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 Ca1 0.71084 0.08323 0.25000 1.00000 0.00966 Ca2 0.53158 0.42685 0.25000 1.00000 0.00732 Ca3 0.36989 0.17931 0.25000 1.00000 0.00932 Ca4 0.62081 0.65941 0.25000 1.00000 0.00695 Ca5 0.77072 0.90686 0.25000 1.00000 0.00878 Ca6 0.97448 0.57623 0.25000 1.00000 0.00889 C1 0.37222 0.47117 0.25000 1.00000 0.00861 O1 0.56809 0.49527 0.75000 1.00000 0.00887 O2 0.61760 0.58571 0.75000 1.00000 0.01216 O3 0.69361 0.50731 0.75000 1.00000 0.01558 Si2 0.36930 0.03080 0.30700 0.42000 0.00342 O4S 0.34800 0.03590 0.75000 0.42000 0.01773 O5S 0.34510 -0.03490 0.20300 0.42000 0.01013 O6S 0.45930 0.03420 0.25000 0.42000 0.00899 O7S 0.32230 0.08480 0.14700 0.42000 0.01039 C2 0.36910 0.03060 0.25000 0.58000 0.01520 O5 0.34440 -0.02270 0.25000 0.58000 0.01203 O6 0.44070 0.04040 0.25000 0.58000 0.01418 O7 0.32210 0.07440 0.25000 0.58000 0.01355 O8 0.08948 0.38194 0.25000 1.00000 0.01469 O9 0.24815 0.85827 0.25000 1.00000 0.01165 O10 0.04826 0.66228 0.25000 1.00000 0.01039 O11 0.40225 0.28006 0.25000 1.00000 0.01077 O12 0.49567 0.63179 0.25000 1.00000 0.00988 O13 0.15225 0.11250 0.25000 1.00000 0.01127 O14 0.71552 0.81385 0.25000 1.00000 0.01406 Cl1 0.88830 0.75150 0.11490 0.24900 0.03736 OCh2 0.92380 0.75860 0.56900 0.15600 0.04813 OCh3 0.85190 0.74570 0.75000 0.05100 0.02406 OCh4 0.93000 0.75700 0.25000 0.02500 0.04179 OCh5 0.85700 0.74400 0.25000 0.03100 0.05003 H8 0.91100 0.65500 0.75000 1.00000 0.05003 H9 0.77500 0.66900 0.25000 1.00000 0.05003 H10 0.52000 0.81300 0.25000 1.00000 0.05003 H11 0.55200 0.72400 0.75000 1.00000 0.05003 H12 0.46600 0.66100 0.25000 1.00000 0.05003 H13 0.64400 0.35400 0.25000 1.00000 0.05003 H14 0.74700 0.78800 0.25000 1.00000 0.05003 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 0.00900 0.01400 0.00600 -0.00030 0.00000 0.00000 Ca2 0.00790 0.00860 0.00550 -0.00020 0.00000 0.00000 Ca3 0.01280 0.00920 0.00600 -0.00250 0.00000 0.00000 Ca4 0.00750 0.00790 0.00550 -0.00070 0.00000 0.00000 Ca5 0.00860 0.01090 0.00680 -0.00150 0.00000 0.00000 Ca6 0.00740 0.00980 0.00940 -0.00018 0.00000 0.00000 C1 0.00990 0.01040 0.00550 -0.00070 0.00000 0.00000 O1 0.00790 0.01020 0.00860 -0.00160 0.00000 0.00000 O2 0.01750 0.00820 0.01070 -0.00030 0.00000 0.00000 O3 0.00800 0.01640 0.02240 0.00000 0.00000 0.00000 O4S 0.00800 0.04200 0.00200 0.00500 0.00000 0.00000 O5S 0.01000 0.00600 0.01500 0.00200 0.00000 -0.00200 O6S 0.00300 0.01200 0.01200 0.00100 0.00000 0.00000 O7S 0.00800 0.00500 0.01800 -0.00100 -0.00200 0.00600 C2 0.01600 0.02100 0.01000 -0.00100 0.00000 0.00000 O5 0.01400 0.00900 0.01400 0.00400 0.00000 0.00000 O6 0.00800 0.02000 0.01500 -0.00100 0.00000 0.00000 O7 0.01400 0.00700 0.01900 0.00000 0.00000 0.00000 O8 0.01240 0.01920 0.01230 -0.00210 0.00000 0.00000 O9 0.01190 0.01220 0.01100 0.00040 0.00000 0.00000 O10 0.01070 0.01140 0.00900 -0.00100 0.00000 0.00000 O11 0.01280 0.00980 0.00970 -0.00010 0.00000 0.00000 O12 0.01080 0.01190 0.00690 -0.00080 0.00000 0.00000 O13 0.00970 0.01200 0.01230 -0.00090 0.00000 0.00000 O14 0.01130 0.01800 0.01280 -0.00040 0.00000 0.00000 Cl1 0.02700 0.01490 0.07000 0.00050 -0.00300 -0.00150