data_global _chemical_name_mineral 'Armstrongite' loop_ _publ_author_name 'Mesto E' 'Kaneva E' 'Schingaro E' 'Vladykin N' 'Lacalamita M' 'Scordari F' _journal_name_full 'American Mineralogist' _journal_volume 99 _journal_year 2014 _journal_page_first 2424 _journal_page_last 2432 _publ_section_title ; Armstrongite from Khan Bogdo (Mongolia): Crystal structure determination and implications for zeolite-like cation exchange properties ; _database_code_amcsd 0020417 _chemical_compound_source 'Khan Bogdo deposit, southern Gobi Desert, Gobi, Mongolia' _chemical_formula_sum 'Ca.96 Ce.01 Yb.01 Zr.99 Si6 O17 H4' _cell_length_a 14.0178 _cell_length_b 14.1289 _cell_length_c 7.8366 _cell_angle_alpha 90 _cell_angle_beta 109.436 _cell_angle_gamma 90 _cell_volume 1463.639 _exptl_crystal_density_diffrn 2.616 _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 Ca1 0.25436 0.50000 0.04824 0.96000 0.02000 Ce1 0.25436 0.50000 0.04824 0.01000 0.02000 Yb1 0.25436 0.50000 0.04824 0.01000 0.02000 Zr1 0.25000 0.25000 0.00000 0.99000 0.01020 Si1 0.18699 0.61399 0.33903 1.00000 0.01280 Si2 0.34112 0.61018 0.73110 1.00000 0.01220 Si3 0.00363 0.74257 0.30239 1.00000 0.01290 O1 0.00000 0.76790 0.50000 1.00000 0.02870 O2 0.25980 0.63983 0.53920 1.00000 0.02370 O3 0.29672 0.62811 0.89160 1.00000 0.01660 O4 0.22858 0.65291 0.18580 1.00000 0.01830 O5 0.18240 0.50000 0.30950 1.00000 0.02060 O6 0.37030 0.50000 0.72730 1.00000 0.02160 O7 0.44478 0.66733 0.75980 1.00000 0.02200 O8 0.07373 0.64942 0.31470 1.00000 0.02500 O9 -0.10488 0.72320 0.16270 1.00000 0.02240 O10 0.08830 0.50000 -0.14310 1.00000 0.06410 O11 0.41540 0.50000 0.26510 1.00000 0.05770 H101 0.04610 0.54890 -0.16750 1.00000 0.09510 H111 0.45650 0.45080 0.28330 1.00000 0.08360 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 0.02960 0.01080 0.02510 0.00000 0.01630 0.00000 Ce1 0.02960 0.01080 0.02510 0.00000 0.01630 0.00000 Yb1 0.02960 0.01080 0.02510 0.00000 0.01630 0.00000 Zr1 0.01089 0.00812 0.01256 -0.00063 0.00502 -0.00104 Si1 0.01450 0.00990 0.01480 0.00140 0.00610 0.00200 Si2 0.01530 0.00810 0.01480 -0.00060 0.00720 -0.00110 Si3 0.01150 0.01140 0.01640 0.00060 0.00550 0.00010 O1 0.03680 0.03500 0.01890 0.00000 0.01500 0.00000 O2 0.03100 0.02190 0.01530 -0.00040 0.00370 0.00110 O3 0.02070 0.01360 0.01850 -0.00020 0.01050 0.00060 O4 0.02550 0.01470 0.01810 0.00270 0.01160 0.00040 O5 0.02320 0.01060 0.02990 0.00000 0.01130 0.00000 O6 0.02980 0.00930 0.03100 0.00000 0.01700 0.00000 O7 0.02190 0.01770 0.02780 0.00120 0.01030 -0.00770 O8 0.02010 0.01890 0.03800 0.00420 0.01230 0.00760 O9 0.01390 0.02290 0.02640 -0.00010 0.00120 -0.00021 O10 0.04200 0.03500 0.09100 0.00000 -0.01000 0.00000 O11 0.02400 0.04100 0.09900 0.00000 0.00900 0.00000