data_global _chemical_name_mineral 'Defernite' loop_ _publ_author_name 'Peacor D R' 'Sarp H' 'Dunn P J' 'Innes J' 'Nelen J A' _journal_name_full 'American Mineralogist' _journal_volume 73 _journal_year 1988 _journal_page_first 888 _journal_page_last 893 _publ_section_title ; Defernite from the Kombat mine, Namibia: A second occurence, structure refinement, and crystal chemistry ; _database_code_amcsd 0001193 _chemical_formula_sum 'Ca6 C1.74 Si.26 O13.79 H8.03' _cell_length_a 17.82 _cell_length_b 22.76 _cell_length_c 3.629 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1471.861 _exptl_crystal_density_diffrn 2.245 _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 0.71120 0.08260 0.25000 1.00000 ? Ca2 0.53220 0.42760 0.25000 1.00000 ? Ca3 0.37110 0.17880 0.25000 1.00000 ? Ca4 0.62140 0.65860 0.25000 1.00000 ? Ca5 0.77020 0.90780 0.25000 1.00000 ? Ca6 0.97480 0.57560 0.25000 1.00000 ? C1 0.37100 0.47120 0.25000 1.00000 ? C2 0.86850 0.46890 0.25000 0.74000 ? Si 0.86850 0.46890 0.25000 0.26000 ? O-H1 0.15320 0.11130 0.25000 1.00000 ? O-H2 0.71620 0.81540 0.25000 1.00000 ? O-H3 0.08890 0.38400 0.25000 1.00000 ? O-H4 0.25090 0.85730 0.25000 1.00000 ? O-H5 0.04700 0.66200 0.25000 1.00000 ? O-H6 0.40210 0.27900 0.25000 1.00000 ? O-H7 0.49570 0.63100 0.25000 1.00000 ? O1C1 0.38110 0.41410 0.25000 1.00000 ? O2C1 0.43250 0.50390 0.25000 1.00000 ? O3C1 0.30590 0.49310 0.25000 1.00000 ? O1C2 0.94770 0.46330 0.25000 1.00000 ? O2C2 0.82200 0.42270 0.25000 0.88000 ? O3C2 0.84350 0.52670 0.25000 0.88000 ? O-H8 0.39180 0.74840 0.25000 0.39000 ? O-H9 0.36220 0.74990 0.05710 0.12000 0.03380 O-H10 0.12940 0.25140 0.25000 0.08000 0.01420 O-H11 0.08100 0.24150 0.09350 0.16000 0.03310 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 0.01650 0.02340 0.01230 -0.00130 0.00000 0.00000 Ca2 0.01740 0.01790 0.01120 -0.00190 0.00000 0.00000 Ca3 0.02450 0.01740 0.01000 -0.00190 0.00000 0.00000 Ca4 0.01720 0.01870 0.01060 -0.00050 0.00000 0.00000 Ca5 0.01830 0.02260 0.01250 -0.00260 0.00000 0.00000 Ca6 0.01560 0.01950 0.01300 -0.00010 0.00000 0.00000 C1 0.00870 0.02120 0.00760 0.00890 0.00000 0.00000 C2 0.00890 0.00880 0.03340 0.00370 0.00000 0.00000 Si 0.00890 0.00880 0.03340 -0.00370 0.00000 0.00000 O-H1 0.01050 0.04030 0.02300 0.00000 0.00000 0.00000 O-H2 0.02280 0.02970 0.01650 -0.00390 0.00000 0.00000 O-H3 0.02550 0.02530 0.00950 0.00390 0.00000 0.00000 O-H4 0.01710 0.02980 0.01320 -0.00430 0.00000 0.00000 O-H5 0.01750 0.02330 0.01390 -0.00070 0.00000 0.00000 O-H6 0.03420 0.01220 0.01130 0.00230 0.00000 0.00000 O-H7 0.01800 0.02120 0.00960 -0.00210 0.00000 0.00000 O1C1 0.03940 0.00860 0.01670 -0.00100 0.00000 0.00000 O2C1 0.01210 0.02790 0.01310 -0.00270 0.00000 0.00000 O3C1 0.01810 0.03120 0.05730 -0.00270 0.00000 0.00000 O1C2 0.03510 0.03180 0.01700 0.01160 0.00000 0.00000 O2C2 0.01110 0.01510 0.06430 0.00010 0.00000 0.00000 O3C2 0.01840 0.01890 0.01770 -0.00160 0.00000 0.00000 O-H8 0.04260 0.00070 0.34960 0.00240 0.00000 0.00000