data_global _chemical_name_mineral 'Liottite' loop_ _publ_author_name 'Ballirano P' 'Merlino S' 'Bonaccorsi E' 'Maras A' _journal_name_full 'The Canadian Mineralogist' _journal_volume 34 _journal_year 1996 _journal_page_first 1021 _journal_page_last 1030 _publ_section_title ; The crystal structure of liottite, a six-layer member of the cancrinite group ; _database_code_amcsd 0005509 _chemical_formula_sum 'Si18 Al18 O92 Ca6 K33 F.501 Cl3.5 S5.002' _cell_length_a 12.870 _cell_length_b 12.870 _cell_length_c 16.096 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2308.903 _exptl_crystal_density_diffrn 3.084 _symmetry_space_group_name_H-M 'P -6' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x+y,-x,-z' '-y,x-y,z' 'x,y,-z' '-x+y,-x,z' '-y,x-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 Si1 0.99540 0.74370 0.00000 1.00000 0.00770 Al1 0.33390 0.40880 0.83304 1.00000 0.00810 Si2 0.67182 0.08217 0.66374 1.00000 0.00750 Al2 0.33640 0.40970 0.50000 1.00000 0.00710 Si3 0.58517 0.66611 0.83287 1.00000 0.00770 Al3 0.73780 0.74880 0.00000 1.00000 0.00760 Si4 0.58730 0.67000 0.50000 1.00000 0.00720 Al4 0.92820 0.34310 0.66345 1.00000 0.00790 O1 0.87710 0.12580 0.00000 1.00000 0.02500 O2 0.10250 0.87980 0.00000 1.00000 0.02070 O3 0.99430 0.67060 0.91820 1.00000 0.01900 O4 0.66310 0.66980 0.91190 1.00000 0.02030 O5 0.21790 0.78860 0.82530 1.00000 0.02090 O6 0.45010 0.55520 0.83860 1.00000 0.02090 O7 0.34630 0.33100 0.74910 1.00000 0.01790 O8 0.65740 0.65600 0.75430 1.00000 0.01930 O9 0.54640 0.43670 0.65450 1.00000 0.01700 O10 0.79330 0.21050 0.66320 1.00000 0.02660 O11 0.67720 0.00620 0.58560 1.00000 0.01790 O12 0.66590 0.67350 0.57940 1.00000 0.01770 O13 0.21730 0.78360 0.50000 1.00000 0.01970 O14 0.45400 0.55570 0.50000 1.00000 0.01480 Ca1 0.33333 0.66667 0.50000 1.00000 0.01620 Ca2 0.33333 0.66667 0.83300 1.00000 0.01720 Ca3 0.00000 0.00000 0.97830 0.50000 0.02190 Ca4 0.66667 0.33333 0.39150 0.50000 0.01910 Ca5 0.66667 0.33333 0.34360 0.50000 0.02940 K1 0.84630 0.16510 0.50000 1.00000 0.01700 K1a 0.85700 0.14300 0.50000 1.00000 0.01700 K2 0.11250 0.88640 0.66510 1.00000 0.03920 K2a 0.14500 0.85100 0.67500 1.00000 0.03920 K3 0.83640 0.17220 0.83130 1.00000 0.02480 K3a 0.81600 0.19100 0.84700 1.00000 0.02480 K4 0.55430 0.44580 0.00000 1.00000 0.03380 F 0.74760 0.27000 0.50000 0.16700 0.02560 Cl1 0.33333 0.66667 0.00000 1.00000 0.07320 Cl2 0.66667 0.33333 0.50000 0.50000 0.16080 Cl3 0.33333 0.66667 0.33350 1.00000 0.07420 S1 0.00000 0.00000 0.79710 0.50000 0.01720 S1* 0.97700 0.01300 0.78740 0.16700 0.03380 S2 0.03570 0.01700 0.50000 0.33333 0.03480 S3 0.66667 0.33333 0.85680 1.00000 0.04100 OS1a 0.00000 0.00000 0.88600 0.50000 0.10050 OS1b 0.12130 0.05820 0.76760 0.66667 0.07380 OS1c 0.05600 0.09400 0.72300 0.16667 0.11540 OS1d 0.11900 0.05400 0.84500 0.33333 0.08640 OS2a 0.11900 0.05800 0.42600 0.33333 0.06490 OS2b 0.11000 0.05100 0.47900 0.33333 0.13490 OS3a 0.66667 0.33333 0.24090 0.50000 0.03500 OS3b 0.72850 0.45950 0.87890 0.66667 0.03660 OS3c 0.69200 0.29800 0.21100 0.16667 0.09310 OS3d 0.72800 0.28800 0.91300 0.33333 0.12810