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 high boron albite Gb87, known as reedmergnerite-high ; _database_code_amcsd 0001441 _chemical_formula_sum 'Na (B Si3) O8' _cell_length_a 7.910 _cell_length_b 12.336 _cell_length_c 6.820 _cell_angle_alpha 93.54 _cell_angle_beta 116.13 _cell_angle_gamma 90.60 _cell_volume 595.799 _exptl_crystal_density_diffrn 2.743 _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 0.28230 0.00750 0.13560 1.00000 B1o 0.00930 0.16810 0.22030 0.28900 Si1o 0.00930 0.16810 0.22030 0.71100 B1m 0.00930 0.81000 0.23050 0.05800 Si1m 0.00930 0.81000 0.23050 0.94200 B2o 0.69950 0.10560 0.32190 0.38400 Si2o 0.69950 0.10560 0.32190 0.61600 B2m 0.69100 0.87580 0.35560 0.26900 Si2m 0.69100 0.87580 0.35560 0.73100 Oa1 0.00480 0.13900 0.98760 1.00000 Oa2 0.60500 0.98900 0.27830 1.00000 Obo 0.82640 0.11080 0.20420 1.00000 Obm 0.81970 0.83920 0.24520 1.00000 Oco 0.01890 0.29220 0.28100 1.00000 Ocm 0.02940 0.68100 0.22150 1.00000 Odo 0.19210 0.11340 0.38660 1.00000 Odm 0.18950 0.86810 0.42810 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 0.02761 0.13577 0.07764 0.00443 0.00785 -0.07194 B1o 0.01216 0.00950 0.00747 0.00038 0.00405 0.00063 Si1o 0.01216 0.00950 0.00747 0.00038 0.00405 0.00063 B1m 0.01115 0.00950 0.01064 0.00177 0.00456 0.00241 Si1m 0.01115 0.00950 0.01064 0.00177 0.00456 0.00241 B2o 0.00975 0.00938 0.00899 -0.00013 0.00228 -0.00025 Si2o 0.00975 0.00938 0.00899 -0.00013 0.00228 -0.00025 B2m 0.00798 0.01203 0.00886 0.00291 0.00393 0.00241 Si2m 0.00798 0.01203 0.00886 0.00291 0.00393 0.00241 Oa1 0.02748 0.01608 0.01469 0.00126 0.01077 0.00139 Oa2 0.01279 0.01533 0.01583 0.00139 0.00431 0.00266 Obo 0.02394 0.02077 0.02305 -0.00646 0.01140 -0.00266 Obm 0.01748 0.02292 0.02647 0.00418 0.01115 0.00101 Oco 0.01609 0.01963 0.02014 0.00317 0.00924 0.00329 Ocm 0.01672 0.01330 0.01824 0.00203 0.00380 0.00013 Odo 0.01925 0.01773 0.01482 0.00317 0.00532 0.00190 Odm 0.01913 0.01672 0.01836 -0.00088 0.00469 -0.00013