data_global _chemical_name_mineral 'IMA2008-065' loop_ _publ_author_name 'Ballirano P' 'Bonaccorsi E' 'Merlino S' _journal_name_full 'The Canadian Mineralogist' _journal_volume 36 _journal_year 1998 _journal_page_first 1285 _journal_page_last 1292 _publ_section_title ; Carbonate groups in davyne: Structural and crystal-chemical considerations ; _database_code_amcsd 0005578 _chemical_formula_sum 'Si3 Al3 O13.53 Ca1.57 Cl1.134 Na2.43 C.39 S.09' _cell_length_a 12.6916 _cell_length_b 12.6916 _cell_length_c 5.3333 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 743.977 _exptl_crystal_density_diffrn 2.447 _symmetry_space_group_name_H-M 'P 63' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x-y,x,1/2+z' '-y,x-y,z' '-x,-y,1/2+z' '-x+y,-x,z' 'y,-x+y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si 0.32745 0.40795 0.74600 1.00000 Al 0.06911 0.40807 0.74600 1.00000 O1 0.21380 0.42970 0.71700 1.00000 O2 0.09770 0.55570 0.74100 1.00000 O3 0.00300 0.32540 0.01800 1.00000 O4 0.31470 0.33540 0.00100 1.00000 Ca 0.66667 0.33333 0.21800 1.00000 Cl 0.33600 0.65000 0.22100 0.33000 NaM1 0.11790 0.24590 0.28800 0.43000 CaM1 0.11790 0.24590 0.28800 0.10000 NaM2 0.11900 0.23400 0.21900 0.22000 CaM2 0.11900 0.23400 0.21900 0.05000 NaM3 0.15400 0.31600 0.26000 0.16000 CaM3 0.15400 0.31600 0.26000 0.04000 C1 0.00000 0.00000 0.16700 0.29000 OC1 0.11400 0.05900 0.16700 0.29000 C2 0.00000 0.00000 0.38000 0.10000 OC2 0.11800 0.06000 0.38000 0.19000 S 0.00000 0.00000 0.26600 0.09000 OS 0.00000 0.00000 0.98000 0.09000 Cl1 0.01400 0.05900 0.08000 0.04800 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 0.00660 0.00820 0.00970 0.00400 0.00040 0.00060 Al 0.00770 0.00840 0.00950 0.00470 0.00030 0.00040 O1 0.01170 0.02670 0.04370 0.01400 0.00440 0.01080 O2 0.01950 0.01030 0.02250 0.00890 0.00010 0.00000 O3 0.02740 0.02010 0.01930 0.01640 0.01390 0.00850 O4 0.01830 0.02040 0.01600 0.00640 -0.00500 0.00720 Ca 0.01480 0.01480 0.02560 0.00740 0.00000 0.00000 Cl 0.13570 0.11190 0.02110 0.08490 -0.02830 -0.02470 NaM1 0.02090 0.04320 0.03810 0.02220 0.00480 -0.00410 CaM1 0.02090 0.04320 0.03810 0.02220 0.00480 -0.00410 NaM2 0.03370 0.07150 0.03570 0.04230 0.00940 -0.00710 CaM2 0.03370 0.07150 0.03570 0.04230 0.00940 -0.00710 NaM3 0.05490 0.16220 0.03440 0.08400 -0.00460 -0.00660 CaM3 0.05490 0.16220 0.03440 0.08400 -0.00460 -0.00660 OC1 0.02220 0.02760 0.12000 0.01200 -0.00130 -0.01780 OC2 0.02220 0.02760 0.12000 0.01200 -0.00130 -0.01780