data_global _chemical_name_mineral 'Lavenite' loop_ _publ_author_name 'Mellini M' _journal_name_full 'Tschermaks Mineralogische und Petrographische Mitteilungen' _journal_volume 28 _journal_year 1981 _journal_page_first 99 _journal_page_last 112 _publ_section_title ; Refinement of the crystal structure of lavenite ; _database_code_amcsd 0015682 _chemical_compound_source 'Langesund, Norway' _chemical_formula_sum 'Na1.5 Ca.74 Zr.91 Nb.14 Fe.22 Mn.32 Ti.16 Mg.01 Si2 O8 F' _cell_length_a 10.83 _cell_length_b 9.98 _cell_length_c 7.174 _cell_angle_alpha 90 _cell_angle_beta 108.1 _cell_angle_gamma 90 _cell_volume 737.021 _exptl_crystal_density_diffrn 3.615 _symmetry_space_group_name_H-M 'P 1 21/a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,z' '1/2-x,1/2+y,-z' '-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 Na1 0.30420 0.10760 0.52620 0.90000 0.01469 Ca1 0.30420 0.10760 0.52620 0.10000 0.01469 Na2 0.42620 0.37920 0.34430 0.60000 0.01558 Ca2 0.42620 0.37920 0.34430 0.40000 0.01558 Zr 0.29610 0.10500 0.02530 0.86000 0.01039 Nb 0.29610 0.10500 0.02530 0.14000 0.01039 Fe2+ 0.43670 0.37620 0.85350 0.22000 0.01064 CaFe 0.43670 0.37620 0.85350 0.24000 0.01064 MnFe 0.43670 0.37620 0.85350 0.32000 0.01064 TiFe 0.43670 0.37620 0.85350 0.16000 0.01064 ZrFe 0.43670 0.37620 0.85350 0.05000 0.01064 MgFe 0.43670 0.37620 0.85350 0.01000 0.01064 Si1 0.62360 0.16700 0.21990 1.00000 0.00646 Si2 0.61950 0.16810 0.66700 1.00000 0.00659 O1 0.63340 0.16900 0.44990 1.00000 0.02419 O2 0.74120 0.26280 0.20720 1.00000 0.01317 O3 0.74900 0.24720 0.80010 1.00000 0.01697 O4 0.65360 0.01520 0.16860 1.00000 0.01393 O5 0.62700 0.01290 0.73630 1.00000 0.01634 O6 0.48050 0.22040 0.09420 1.00000 0.01229 O7 0.48730 0.24120 0.66130 1.00000 0.01976 O8 0.61900 0.47910 0.95730 1.00000 0.02014 F 0.38650 0.50290 0.60050 1.00000 0.02723 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 Na1 0.01230 0.01550 0.01540 -0.00070 0.00310 -0.00420 Ca1 0.01230 0.01550 0.01540 -0.00070 0.00310 -0.00420 Na2 0.01520 0.01580 0.01620 -0.00270 0.00530 -0.00550 Ca2 0.01520 0.01580 0.01620 -0.00270 0.00530 -0.00550 Zr 0.00760 0.00870 0.01460 0.00070 0.00280 0.00300 Nb 0.00760 0.00870 0.01460 0.00070 0.00280 0.00300 Fe2+ 0.01020 0.01170 0.01060 -0.00310 0.00400 -0.00090 CaFe 0.01020 0.01170 0.01060 -0.00310 0.00400 -0.00090 MnFe 0.01020 0.01170 0.01060 -0.00310 0.00400 -0.00090 TiFe 0.01020 0.01170 0.01060 -0.00310 0.00400 -0.00090 ZrFe 0.01020 0.01170 0.01060 -0.00310 0.00400 -0.00090 MgFe 0.01020 0.01170 0.01060 -0.00310 0.00400 -0.00090 Si1 0.00440 0.00690 0.00760 -0.00010 0.00130 0.00050 Si2 0.00480 0.00710 0.00750 -0.00050 0.00120 -0.00060 O1 0.00650 0.03710 0.02990 -0.00100 0.00680 -0.00500 O2 0.01610 0.01120 0.01250 0.00340 0.00470 -0.00130 O3 0.01160 0.02060 0.01640 -0.00640 0.00120 -0.00760 O4 0.01830 0.00790 0.01770 -0.00110 0.00890 0.00140 O5 0.01660 0.01180 0.02010 0.00600 0.00480 0.00190 O6 0.01390 0.01080 0.00900 0.00240 -0.00090 0.00170 O7 0.03570 0.01470 0.01090 0.00000 0.01020 0.00290 O8 0.01720 0.03130 0.01240 0.01140 0.00540 0.00850 F 0.03240 0.02780 0.01640 -0.01080 0.00000 0.00480