data_global _chemical_name_mineral 'Durangite' loop_ _publ_author_name 'Downs G W' 'Yang B N' 'Thompson R M' 'Wenz M D' 'Andrade M B' _journal_name_full 'Acta Crystallographica, Section E' _journal_volume 68 _journal_year 2012 _journal_page_first i86 _journal_page_last i87 _publ_section_title ; Redetermination of durangite, NaAl(AsO4)F ; _database_code_amcsd 0019593 _chemical_compound_source 'the Barranca mine, Coneto de Comonfort, Durango, Mexico' _chemical_formula_sum '(Na.95 Li.05) (Al.91 Fe.09) As O4.27 (F.73 H.27)' _cell_length_a 6.5789 _cell_length_b 8.5071 _cell_length_c 7.0212 _cell_angle_alpha 90 _cell_angle_beta 115.447 _cell_angle_gamma 90 _cell_volume 354.835 _exptl_crystal_density_diffrn 3.915 _symmetry_space_group_name_H-M 'C 1 2/c 1' 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' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-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 Na 0.50000 0.17173 0.25000 0.95000 0.01324 Li 0.50000 0.17173 0.25000 0.05000 0.01324 Al 0.00000 0.00000 0.00000 0.91000 0.00554 Fe 0.00000 0.00000 0.00000 0.09000 0.00554 As 0.00000 0.31455 0.25000 1.00000 0.00504 O1 0.19850 0.43542 0.41553 1.00000 0.00955 O2 0.10283 0.20307 0.11309 1.00000 0.00838 F 0.00000 0.06705 0.75000 0.73000 0.00719 O-H 0.00000 0.06705 0.75000 0.27000 0.00719 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 Na 0.00980 0.00630 0.02080 0.00000 0.00390 0.00000 Li 0.00980 0.00630 0.02080 0.00000 0.00390 0.00000 Al 0.00567 0.00520 0.00565 0.00045 0.00233 0.00008 Fe 0.00567 0.00520 0.00565 0.00045 0.00233 0.00008 As 0.00470 0.00455 0.00563 0.00000 0.00199 0.00000 O1 0.00720 0.00930 0.01030 -0.00260 0.00200 -0.00320 O2 0.00970 0.00710 0.01030 -0.00030 0.00610 -0.00200 F 0.00960 0.00670 0.00560 0.00000 0.00360 0.00000 O-H 0.00960 0.00670 0.00560 0.00000 0.00360 0.00000