data_global _chemical_name_mineral 'Lemoynite' loop_ _publ_author_name 'Le Page Y' 'Perrault G' _journal_name_full 'The Canadian Mineralogist' _journal_volume 14 _journal_year 1976 _journal_page_first 132 _journal_page_last 138 _publ_section_title ; Structure cristalline de la lemoynite, (Na,K)2CaZr2Si10O26,5-6H2O Note: x-coordinate of Na1 changed. ; _database_code_amcsd 0005120 _chemical_formula_sum '(Zr1.86 Nb.08 Ti.06) Si10 Ca.83 Fe.08 Zn.02 Cu.01 Mg.04 Na K O32 H12' _cell_length_a 10.384 _cell_length_b 15.947 _cell_length_c 18.601 _cell_angle_alpha 90 _cell_angle_beta 104.59 _cell_angle_gamma 90 _cell_volume 2980.880 _exptl_crystal_density_diffrn 2.424 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-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 Zr 0.25326 0.24187 0.24647 0.93000 Nb 0.25326 0.24187 0.24647 0.04000 Ti 0.25326 0.24187 0.24647 0.03000 Si1 0.70930 0.09670 0.12010 1.00000 Si2 0.94620 0.20670 0.13630 1.00000 Si3 0.45000 0.29200 0.13520 1.00000 Si4 0.21320 0.39770 0.12240 1.00000 Si5 -0.00070 0.30370 0.00110 1.00000 Ca 0.00000 0.39120 0.25000 0.83000 Fe 0.00000 0.39120 0.25000 0.08000 Zn 0.00000 0.39120 0.25000 0.02000 Cu 0.00000 0.39120 0.25000 0.01000 Mg 0.00000 0.39120 0.25000 0.04000 Na1 0.25500 0.08870 0.07670 0.25000 K1 0.25500 0.08870 0.07670 0.25000 Na2 0.09170 -0.00640 0.19670 0.25000 K2 0.09170 -0.00640 0.19670 0.25000 Wat2 0.09170 -0.00640 0.19670 0.50000 O1 0.87770 0.26570 0.18650 1.00000 O2 0.68280 0.13480 0.19490 1.00000 O3 0.59810 0.31030 0.18330 1.00000 O4 0.36510 0.22680 0.17230 1.00000 O5 0.17510 0.35740 0.19330 1.00000 O6 0.09710 0.18010 0.17420 1.00000 O7 0.85960 0.11850 0.11570 1.00000 O8 0.12480 0.35840 0.04530 1.00000 O9 0.93400 0.25350 0.05670 1.00000 O10 0.61000 0.13280 0.04580 1.00000 O11 0.45150 0.26020 0.05240 1.00000 O12 0.36780 0.38190 0.12350 1.00000 O13 0.69270 -0.00280 0.12040 1.00000 Wat1 0.85500 0.43300 0.13390 1.00000 Wat2 0.50000 0.04080 0.25000 1.00000 Wat3 0.04700 0.03700 0.09400 1.00000 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 Zr 0.01000 0.01000 0.00860 0.00060 0.00290 0.00130 Nb 0.01000 0.01000 0.00860 0.00060 0.00290 0.00130 Ti 0.01000 0.01000 0.00860 0.00060 0.00290 0.00130 Si1 0.01340 0.00630 0.01050 0.00170 0.00370 0.00090 Si2 0.01190 0.01170 0.00910 -0.00250 0.00410 -0.00150 Si3 0.01290 0.01010 0.00950 0.00040 0.00450 -0.00080 Si4 0.01160 0.00790 0.00850 -0.00060 0.00290 0.00060 Si5 0.01230 0.01020 0.00670 0.00070 0.00300 0.00020 Ca 0.01560 0.01100 0.01860 0.00000 0.00900 0.00000 Fe 0.01560 0.01100 0.01860 0.00000 0.00900 0.00000 Zn 0.01560 0.01100 0.01860 0.00000 0.00900 0.00000 Cu 0.01560 0.01100 0.01860 0.00000 0.00900 0.00000 Mg 0.01560 0.01100 0.01860 0.00000 0.00900 0.00000 Na1 0.13400 0.05100 0.06200 -0.01200 0.04400 -0.00700 K1 0.13400 0.05100 0.06200 -0.01200 0.04400 -0.00700 Na2 0.05500 0.02700 0.13800 -0.00600 0.01600 -0.01600 K2 0.05500 0.02700 0.13800 -0.00600 0.01600 -0.01600 Wat2 0.05500 0.02700 0.13800 -0.00600 0.01600 -0.01600 O1 0.01800 0.01100 0.01100 -0.00200 0.00600 0.00100 O2 0.01900 0.01900 0.01500 -0.00500 0.01200 -0.00600 O3 0.01300 0.01700 0.02000 -0.00100 0.00200 0.00000 O4 0.01700 0.01100 0.01700 -0.00100 0.00700 0.00100 O5 0.01200 0.01700 0.01200 0.00300 0.00900 0.00400 O6 0.01200 0.01700 0.01700 0.00000 0.00400 -0.00400 O7 0.01000 0.01400 0.01900 -0.00200 0.00600 -0.00400 O8 0.01600 0.02000 0.01300 -0.00800 0.00000 -0.00200 O9 0.02900 0.02100 0.00900 -0.00500 0.00600 0.00200 O10 0.02200 0.02600 0.01400 0.00900 -0.00300 0.00600 O11 0.02800 0.02100 0.01300 0.00200 0.01000 -0.00700 O12 0.01400 0.01200 0.01800 -0.00200 0.00800 0.00000 O13 0.01200 0.00200 0.03300 0.00000 0.00800 0.00000 Wat1 0.12800 0.04300 0.05700 0.01300 -0.03000 0.00900 Wat2 0.05400 0.02800 0.05000 0.00000 0.03700 0.00000 Wat3 0.06400 0.06500 0.04300 0.04100 0.03100 0.01100