data_global _chemical_name_mineral 'Lisetite' loop_ _publ_author_name 'Rossi G' 'Oberti R' 'Smith D C' _journal_name_full 'American Mineralogist' _journal_volume 71 _journal_year 1986 _journal_page_first 1378 _journal_page_last 1383 _publ_section_title ; Crystal structure of lisetite, CaNa2Al4Si4O16 ; _database_code_amcsd 0001051 _chemical_formula_sum 'Ca.98 Na1.97 (Al3.96 Si4.04) O16' _cell_length_a 8.260 _cell_length_b 17.086 _cell_length_c 9.654 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1362.473 _exptl_crystal_density_diffrn 2.734 _symmetry_space_group_name_H-M 'P b c 21' 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' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca1 0.00420 0.41150 0.25000 0.92000 Na1 0.00420 0.41150 0.25000 0.08000 NaA 0.53520 0.34610 0.41470 0.94000 CaA 0.53520 0.34610 0.41470 0.06000 NaB 0.46710 0.35080 0.08110 0.95000 Al1A 0.66880 0.09070 0.06040 0.84000 Si1A 0.66880 0.09070 0.06040 0.16000 Al2A 0.81740 0.00760 0.30740 0.11000 Si2A 0.81740 0.00760 0.30740 0.89000 Al3A 0.69690 0.15250 0.45570 0.88000 Si3A 0.69690 0.15250 0.45570 0.12000 Al4A 0.80400 0.24320 0.20630 0.10000 Si4A 0.80400 0.24320 0.20630 0.90000 Al1B 0.32630 0.08660 0.44160 0.08000 Si1B 0.32630 0.08660 0.44160 0.92000 Al2B 0.17220 0.01460 0.19050 0.91000 Si2B 0.17220 0.01460 0.19050 0.09000 Al3B 0.29940 0.15540 0.03060 0.12000 Si3B 0.29940 0.15540 0.03060 0.88000 Al4B 0.19150 0.23650 0.28150 0.92000 Si4B 0.19150 0.23650 0.28150 0.08000 O1A 0.79080 0.16720 0.10910 1.00000 O2A 0.68070 0.01800 0.18640 1.00000 O3A 0.47270 0.11260 0.01210 1.00000 O4A 0.74380 0.06450 -0.10320 1.00000 O5A 0.84020 0.08520 0.39970 1.00000 O6A 0.76240 0.18050 0.62230 1.00000 O7A 0.69340 0.23260 0.34340 1.00000 O1B 0.20920 0.15640 0.38780 1.00000 O2B 0.31780 0.01790 0.32590 1.00000 O3B 0.50880 0.11080 0.47910 1.00000 O4B 0.25830 0.06150 0.59210 1.00000 O5B 0.16110 0.09800 0.08990 1.00000 O6B 0.24410 0.17970 -0.12570 1.00000 O7B 0.31250 0.23050 0.13470 1.00000 O8 -0.01150 -0.02210 0.24570 1.00000 O9 -0.01030 0.26410 0.24640 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 Ca1 0.00795 0.00739 0.00944 0.00071 0.00162 0.00084 Na1 0.00795 0.00739 0.00944 0.00071 0.00162 0.00084 NaA 0.01348 0.02514 0.02739 -0.00143 -0.00040 -0.00334 CaA 0.01348 0.02514 0.02739 -0.00143 -0.00040 -0.00334 NaB 0.01037 0.01923 0.01889 0.00715 -0.00485 -0.00167 Al1A 0.00484 0.00739 0.00425 0.00071 -0.00040 0.00000 Si1A 0.00484 0.00739 0.00425 0.00071 -0.00040 0.00000 Al2A 0.00691 0.00739 0.00614 0.00000 0.00040 0.00084 Si2A 0.00691 0.00739 0.00614 0.00000 0.00040 0.00084 Al3A 0.00415 0.00739 0.00755 0.00000 0.00121 0.00000 Si3A 0.00415 0.00739 0.00755 0.00000 0.00121 0.00000 Al4A 0.00553 0.00592 0.00614 0.00071 0.00121 0.00084 Si4A 0.00553 0.00592 0.00614 0.00071 0.00121 0.00084 Al1B 0.00760 0.00592 0.00755 0.00000 0.00000 0.00084 Si1B 0.00760 0.00592 0.00755 0.00000 0.00000 0.00084 Al2B 0.00484 0.00739 0.00850 0.00000 0.00121 0.00000 Si2B 0.00484 0.00739 0.00850 0.00000 0.00121 0.00000 Al3B 0.00760 0.00887 0.00567 0.00143 0.00121 0.00000 Si3B 0.00760 0.00887 0.00567 0.00143 0.00121 0.00000 Al4B 0.00830 0.00592 0.00708 0.00143 -0.00283 0.00000 Si4B 0.00830 0.00592 0.00708 0.00143 -0.00283 0.00000 O1A 0.01936 0.00887 0.01180 -0.00286 0.00081 0.00084 O2A 0.00968 0.00887 0.00614 0.00000 -0.00162 0.00334 O3A 0.00795 0.01627 0.00803 0.00214 -0.00121 0.00000 O4A 0.00795 0.01331 0.00614 0.00214 0.00162 -0.00251 O5A 0.00968 0.01183 0.01228 0.00071 0.00323 0.00000 O6A 0.01002 0.01331 0.01039 0.00214 0.00000 -0.00167 O7A 0.01936 0.01035 0.01416 0.00071 0.00404 0.00167 O1B 0.01106 0.00887 0.00803 0.00071 0.00162 0.00084 O2B 0.01002 0.01183 0.01133 0.00071 0.00000 0.00000 O3B 0.01175 0.01627 0.01936 -0.00572 0.00242 0.00000 O4B 0.01486 0.01035 0.00803 0.00071 0.00242 0.00000 O5B 0.01175 0.01183 0.00992 0.00000 -0.00040 0.00251 O6B 0.00691 0.01035 0.00944 0.00143 -0.00040 0.00167 O7B 0.00899 0.00739 0.00944 -0.00143 0.00202 -0.00167 O8 0.01002 0.01035 0.01511 0.00000 0.00525 -0.00167 O9 0.00691 0.01035 0.01653 -0.00071 -0.00323 0.00000