data_global _chemical_name_mineral 'Diegogattaite' loop_ _publ_author_name 'Welch M D' 'Rumsey M S' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 203 _journal_year 2013 _journal_page_first 260 _journal_page_last 265 _publ_section_title ; A new naturally-occurring nanoporous copper sheet-silicate with 6482 cages related to synthetic "CuSH" phases ; _database_code_amcsd 0019943 _chemical_compound_source 'Wessels Mine, Kalahari manganese fields, Cape Province, South Africa' _chemical_formula_sum 'Na4 Ca2 Cu4 Si16 O42 H4' _cell_length_a 12.2439 _cell_length_b 15.7514 _cell_length_c 10.6008 _cell_angle_alpha 90 _cell_angle_beta 125.623 _cell_angle_gamma 90 _cell_volume 1661.870 _exptl_crystal_density_diffrn 3.101 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-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 Na1 0.47850 0.00000 0.01570 0.50000 0.02960 Na2 0.07600 0.00000 0.39130 1.00000 0.01720 Na3 0.00000 0.00000 0.00000 1.00000 0.02580 Ca 0.00000 0.24495 0.50000 1.00000 0.00714 Cu 0.22594 0.15565 0.42720 1.00000 0.00779 Si1 0.06829 0.15426 0.86618 1.00000 0.00588 Si2 0.21673 0.10091 0.71907 1.00000 0.00572 Si3 0.29765 0.09673 0.20329 1.00000 0.00580 Si4 0.47078 0.17027 0.78494 1.00000 0.00602 O1 0.32170 0.16386 0.32920 1.00000 0.00930 O2 0.37860 0.11848 0.82622 1.00000 0.00820 O3 0.14750 0.15607 0.78400 1.00000 0.00990 O4 0.44610 0.24797 0.09720 1.00000 0.00990 O5 0.07020 0.10518 0.24130 1.00000 0.00920 O6 0.42100 0.09833 0.18380 1.00000 0.01120 O7 0.14600 0.12643 0.54240 1.00000 0.00920 O8 0.38490 0.20691 0.61190 1.00000 0.00880 O9 0.15940 0.10447 0.03030 1.00000 0.00990 O10 0.29770 0.00000 0.26000 1.00000 0.00790 O11 0.19600 0.00000 -0.25990 1.00000 0.01130 O12 0.33480 0.00000 0.53850 1.00000 0.02200 H1 0.42000 0.00000 0.63700 1.00000 0.05000 H2 0.32000 0.00000 0.44300 1.00000 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 Na1 0.03000 0.01220 0.02000 0.00000 -0.00040 0.00000 Na2 0.02510 0.01130 0.01610 0.00000 0.01250 0.00000 Na3 0.02300 0.01130 0.05600 0.00000 0.03000 0.00000 Ca 0.00640 0.00720 0.00870 0.00000 0.00480 0.00000 Cu 0.00630 0.01070 0.00700 0.00177 0.00420 0.00166 Si1 0.00570 0.00660 0.00610 0.00070 0.00380 0.00050 Si2 0.00550 0.00590 0.00700 0.00010 0.00430 0.00040 Si3 0.00560 0.00590 0.00610 0.00020 0.00350 0.00020 Si4 0.00550 0.00630 0.00680 -0.00040 0.00390 0.00020 O1 0.01040 0.00940 0.01020 0.00340 0.00710 0.00410 O2 0.00550 0.01050 0.00860 -0.00050 0.00420 0.00170 O3 0.01250 0.00970 0.01310 0.00070 0.01060 -0.00040 O4 0.01260 0.00790 0.00870 0.00310 0.00600 0.00040 O5 0.00680 0.01070 0.00840 -0.00040 0.00340 0.00060 O6 0.01060 0.01030 0.01650 0.00230 0.01010 0.00210 O7 0.00790 0.01250 0.00790 -0.00080 0.00500 -0.00110 O8 0.00830 0.01040 0.00720 0.00150 0.00420 -0.00100 O9 0.00860 0.00980 0.00740 0.00060 0.00240 0.00250 O10 0.01100 0.00580 0.00810 0.00000 0.00620 0.00000 O11 0.01240 0.00640 0.01790 0.00000 0.01040 0.00000 O12 0.02300 0.02600 0.02000 0.00000 0.01440 0.00000