data_global _chemical_name_mineral 'Epistilbite' loop_ _publ_author_name 'Yang P' 'Armbruster T' _journal_name_full 'European Journal of Mineralogy' _journal_volume 8 _journal_year 1996 _journal_page_first 263 _journal_page_last 271 _publ_section_title ; (010) disorder, partial Si,Al ordering, and Ca distribution in triclinic (C1) epistilbite Sample: 293 K ; _database_code_amcsd 0006621 _chemical_compound_source 'Gibelsbach, Fiesch (Valais, Switzerland)' _chemical_formula_sum 'Ca.333 Na.038 K.024 (Al.768 Si2.232) O8 H4' _cell_length_a 9.083 _cell_length_b 17.738 _cell_length_c 10.209 _cell_angle_alpha 89.95 _cell_angle_beta 124.58 _cell_angle_gamma 90.00 _cell_volume 1354.233 _exptl_crystal_density_diffrn 2.262 _symmetry_space_group_name_H-M 'C 1' loop_ _space_group_symop_operation_xyz '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 0.76030 -0.00200 0.25020 0.32700 0.02204 Na1 0.76030 -0.00200 0.25020 0.03600 0.02204 K1 0.76030 -0.00200 0.25020 0.02300 0.02204 Ca12 -0.75700 0.00010 -0.24880 0.52700 0.03090 Na12 -0.75700 0.00010 -0.24880 0.06000 0.03090 K12 -0.75700 0.00010 -0.24880 0.03700 0.03090 Ca2 0.75250 0.00100 0.50150 0.32200 0.04990 Na2 0.75250 0.00100 0.50150 0.03600 0.04990 K2 0.75250 0.00100 0.50150 0.02300 0.04990 Ca22 -0.73700 0.00430 -0.50050 0.15800 0.06079 Na22 -0.73700 0.00430 -0.50050 0.01800 0.06079 K22 -0.73700 0.00430 -0.50050 0.01100 0.06079 AlT11 0.00050 0.09140 0.16050 0.25600 0.01292 SiT11 0.00050 0.09140 0.16050 0.74400 0.01292 AlT12 -0.00340 0.09420 -0.15930 0.25600 0.01545 SiT12 -0.00340 0.09420 -0.15930 0.74400 0.01545 AlT13 0.00770 -0.08650 0.15580 0.25600 0.01241 SiT13 0.00770 -0.08650 0.15580 0.74400 0.01241 AlT14 -0.00170 -0.08470 -0.16360 0.25600 0.00861 SiT14 -0.00170 -0.08470 -0.16360 0.74400 0.00861 AlT21 0.29630 0.20890 0.36978 0.25600 0.01254 SiT21 0.29630 0.20890 0.36978 0.74400 0.01254 AlT22 -0.30470 0.20970 -0.38260 0.25600 0.01583 SiT22 -0.30470 0.20970 -0.38260 0.74400 0.01583 AlT23 0.29540 -0.20600 0.40800 0.25600 0.01279 SiT23 0.29540 -0.20600 0.40800 0.74400 0.01279 AlT24 -0.28300 -0.20800 -0.40170 0.25600 0.01798 SiT24 -0.28300 -0.20800 -0.40170 0.74400 0.01798 AlT31 0.71650 0.19740 0.12230 0.25600 0.01456 SiT31 0.71650 0.19740 0.12230 0.74400 0.01456 AlT32 -0.70230 0.19620 -0.11470 0.25600 0.01988 SiT32 -0.70230 0.19620 -0.11470 0.74400 0.01988 AlT33 0.70660 -0.19740 0.07320 0.25600 0.01444 SiT33 0.70660 -0.19740 0.07320 0.74400 0.01444 AlT34 -0.70740 -0.19750 -0.08080 0.25600 0.01798 SiT34 -0.70740 -0.19750 -0.08080 0.74400 0.01798 O11 0.02460 0.00420 0.21430 1.00000 0.02318 O12 -0.02170 0.00310 -0.22080 1.00000 0.02140 O21 -0.00500 0.10540 0.00480 1.00000 0.03293 O23 0.00300 -0.09290 -0.00530 1.00000 0.03166 O31 0.81900 0.11960 0.14400 1.00000 0.03040 O32 -0.80400 0.12010 -0.13300 1.00000 0.03040 O33 0.81300 -0.11690 0.12300 1.00000 0.03040 O34 -0.81100 -0.11110 -0.12900 1.00000 0.02330 O41 0.16900 0.13330 0.31600 1.00000 0.02356 O42 -0.16700 0.13920 -0.32470 1.00000 0.02280 O43 0.18300 -0.13580 0.30100 1.00000 0.03800 O44 -0.16000 -0.13170 -0.30500 1.00000 0.03673 O51 0.51600 0.17680 0.02600 1.00000 0.03800 O53 0.51080 -0.18100 -0.00630 1.00000 0.04433 O61 0.49880 0.17360 0.49210 1.00000 0.02140 O63 0.50570 -0.18600 0.51700 1.00000 0.03673 O71 0.79270 0.26240 0.06230 1.00000 0.03014 O72 -0.78000 0.26300 -0.06000 1.00000 0.03546 O81 0.26730 -0.27780 0.29990 1.00000 0.03584 O82 -0.23790 -0.28130 -0.28400 1.00000 0.03230 O83 0.28490 0.24730 0.22070 1.00000 0.03673 O84 -0.29550 0.25130 -0.23850 1.00000 0.03572 O91 0.24840 0.26900 0.45860 1.00000 0.03546 O92 -0.25350 0.27030 -0.46610 1.00000 0.03673 Wat1 0.50400 -0.00190 0.50900 1.00000 0.10765 Wat2 0.01300 0.08070 0.51070 1.00000 0.07700 Wat2p 0.01300 -0.08070 0.51070 1.00000 0.07700 Wat3 0.56700 0.07850 0.28810 1.00000 0.14185 Wat3* -0.57200 0.08400 -0.28940 1.00000 0.07726 Wat3p 0.56700 -0.07850 0.28810 1.00000 0.14185 Wat3p* -0.57200 -0.08400 -0.28940 1.00000 0.07726 Wat4 0.51700 -0.00030 0.01080 1.00000 0.04585