data_global _chemical_name_mineral 'Reedmergnerite' loop_ _publ_author_name 'Fleet M E' _journal_name_full 'American Mineralogist' _journal_volume 77 _journal_year 1992 _journal_page_first 76 _journal_page_last 84 _publ_section_title ; Tetrahedral-site occupancies in reedmergnerite and synthetic boron albite (NaBSi3O8) sample low boron albite Gb100 ; _database_code_amcsd 0001440 _chemical_formula_sum 'Na B Si2.9 O8' _cell_length_a 7.852 _cell_length_b 12.350 _cell_length_c 6.806 _cell_angle_alpha 93.37 _cell_angle_beta 116.30 _cell_angle_gamma 91.58 _cell_volume 589.590 _exptl_crystal_density_diffrn 2.740 _symmetry_space_group_name_H-M 'C -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,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 Na 0.26400 0.00790 0.13350 1.00000 B1o 0.00830 0.16400 0.22130 0.80500 Sio 0.00830 0.16400 0.22130 0.10500 Si1m 0.00750 0.80970 0.21580 0.98600 B1m 0.00750 0.80970 0.21580 0.01400 Si2o 0.70210 0.10300 0.31990 0.86500 B2o 0.70210 0.10300 0.31990 0.13500 Si2m 0.68620 0.86740 0.35460 0.94400 B2m 0.68620 0.86740 0.35460 0.04600 Oa1 0.00610 0.13700 0.99900 1.00000 Oa2 0.59610 0.98390 0.27650 1.00000 Obo 0.83920 0.10220 0.20920 1.00000 Obm 0.81770 0.83630 0.23650 1.00000 Oco 0.00980 0.28070 0.27490 1.00000 Ocm 0.02980 0.68010 0.21100 1.00000 Odo 0.19010 0.11740 0.38340 1.00000 Odm 0.19170 0.86800 0.42090 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 Na 0.02280 0.04610 0.03318 0.00469 0.00785 -0.01786 B1o 0.01064 0.00925 0.00621 0.00165 0.00393 0.00089 Sio 0.01064 0.00925 0.00621 0.00165 0.00393 0.00089 Si1m 0.00785 0.00684 0.00773 0.00152 0.00456 0.00139 B1m 0.00785 0.00684 0.00773 0.00152 0.00456 0.00139 Si2o 0.00747 0.00506 0.00633 0.00025 0.00291 0.00038 B2o 0.00747 0.00506 0.00633 0.00025 0.00291 0.00038 Si2m 0.00735 0.00912 0.00621 0.00266 0.00405 0.00215 B2m 0.00735 0.00912 0.00621 0.00266 0.00405 0.00215 Oa1 0.02052 0.01380 0.01127 0.00279 0.00963 0.00215 Oa2 0.01127 0.01000 0.01279 0.00139 0.00494 0.00266 Obo 0.02052 0.01469 0.01824 -0.00431 0.01127 -0.00253 Obm 0.01444 0.01748 0.01723 0.00431 0.00963 0.00228 Oco 0.01456 0.01507 0.01558 0.00228 0.00861 0.00241 Ocm 0.01545 0.01039 0.01355 0.00253 0.00456 0.00114 Odo 0.01558 0.01532 0.01064 0.00431 0.00469 0.00089 Odm 0.01545 0.01431 0.01229 -0.00051 0.00393 0.00000