data_global _chemical_name_mineral 'Reyerite' loop_ _publ_author_name 'Merlino S' _journal_name_full 'Mineralogical Magazine' _journal_volume 52 _journal_year 1988 _journal_page_first 247 _journal_page_last 256 _publ_section_title ; The structure of reyerite, (Na,K)2Ca14Si22Al2O58(OH)8*6H2O Note: anisoU's from ICSD ; _database_code_amcsd 0014486 _chemical_compound_source 'Niakornak, Greenland' _chemical_formula_sum 'Na.8 Ca7 Si11 Al O36 H10' _cell_length_a 9.765 _cell_length_b 9.765 _cell_length_c 19.0670 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1574.554 _exptl_crystal_density_diffrn 2.575 _symmetry_space_group_name_H-M 'P -3' loop_ _space_group_symop_operation_xyz 'x,y,z' 'y,-x+y,-z' '-x+y,-x,z' '-x,-y,-z' '-y,x-y,z' 'x-y,x,-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 0.00000 0.00000 0.43890 0.17000 0.08866 Na2 0.54400 0.01200 0.49750 0.12000 0.08866 Na3 0.10800 0.01400 0.48140 0.09000 0.08866 Ca1 0.66667 0.33333 0.19300 1.00000 0.01102 Ca2 0.24370 0.05020 0.16980 1.00000 0.01254 Ca3 0.38620 0.47620 0.19710 1.00000 0.01115 Si1 0.20880 0.31450 0.03860 1.00000 0.00798 Si2 0.33333 0.66667 0.05660 1.00000 0.00773 Si3 0.36400 0.23750 0.32840 1.00000 0.01001 Si4 0.12350 0.36680 0.32890 1.00000 0.00912 Si5 0.66667 0.33333 0.41390 1.00000 0.00874 Al 0.33333 0.66667 0.41430 1.00000 0.00861 O1 0.21570 0.26220 0.11780 1.00000 0.01368 O2 0.49080 0.09700 0.13460 1.00000 0.01431 O3 0.13370 0.41360 0.24730 1.00000 0.01418 O4 0.41940 0.26780 0.24810 1.00000 0.01520 O5 0.00000 0.00000 0.21980 1.00000 0.01140 O6 0.33333 0.66667 0.14050 1.00000 0.01001 O7 0.26230 0.23810 -0.02330 1.00000 0.01406 O8 0.31760 0.50440 0.02530 1.00000 0.01634 O9 0.24610 0.30390 0.34390 1.00000 0.02102 O10 0.26690 0.04960 0.34600 1.00000 0.01963 O11 0.33333 0.66667 0.50380 1.00000 0.03331 O12 0.16250 0.50760 0.38260 1.00000 0.01849 O13 0.50850 0.32710 0.38380 1.00000 0.02254 Wat14 0.29010 0.01690 0.50210 0.35000 0.08866 Wat15 0.36760 0.02120 0.49960 0.45000 0.08866 Wat16 0.16700 -0.02700 0.50350 0.20000 0.08866 H1 0.50000 0.11400 0.08600 1.00000 0.03800 H2 0.00000 0.00000 0.27000 1.00000 0.03800 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 0.00440 0.00440 0.02280 0.00220 0.00000 0.00000 Ca2 0.00540 0.00540 0.02500 0.00250 -0.00120 -0.00010 Ca3 0.00620 0.00770 0.01790 -0.00410 0.00050 0.00070 Si1 0.00290 0.00550 0.01420 0.00210 -0.00020 -0.00030 Si2 0.00490 0.00490 0.01170 0.00240 0.00000 0.00000 Si3 0.00550 0.00500 0.01890 0.00480 -0.00140 -0.00100 Si4 0.00540 0.00490 0.01550 0.00300 -0.00080 -0.00030 Si5 0.00470 0.00470 0.01500 0.00240 0.00000 0.00000 Al 0.00560 0.00560 0.01280 0.00280 0.00000 0.00000 O1 0.00800 0.00900 0.02100 0.00500 0.00000 -0.00100 O2 0.01200 0.01300 0.01500 0.00700 -0.00100 -0.00200 O3 0.00800 0.01000 0.02100 0.00100 0.00300 0.00100 O4 0.00700 0.00700 0.02900 0.00100 0.00100 0.00200 O5 0.00800 0.00800 0.01400 0.00400 0.00000 0.00000 O6 0.00700 0.00700 0.01500 0.00300 0.00000 0.00000 O7 0.01600 0.00900 0.01400 0.00700 0.00100 -0.00100 O8 0.01400 0.00800 0.02200 0.00400 0.00200 0.00000 O9 0.01300 0.01100 0.04000 0.01200 0.00000 -0.00300 O10 0.02400 0.00700 0.02300 0.00700 0.00600 0.00400 O11 0.03000 0.03000 0.03100 0.01500 0.00000 0.00000 O12 0.01100 0.01000 0.03400 0.00800 -0.00400 -0.00800 O13 0.00800 0.01800 0.04000 0.00800 -0.00900 -0.00700