data_global _chemical_name_mineral 'Surinamite' loop_ _publ_author_name 'Moore P B' 'Araki T' _journal_name_full 'American Mineralogist' _journal_volume 68 _journal_year 1983 _journal_page_first 804 _journal_page_last 810 _publ_section_title ; Surinamite, ca. Mg3Al4Si3BeO16: its crystal structure and relation to sapphirine, ca. Mg2.8Al7.2Si1.2O16 ; _database_code_amcsd 0000907 _chemical_formula_sum 'Mg3.884 Fe1.518 Al8.48 Be1.89 Si6.11 O32' _cell_length_a 9.916 _cell_length_b 11.384 _cell_length_c 9.631 _cell_angle_alpha 90 _cell_angle_beta 109.3 _cell_angle_gamma 90 _cell_volume 1026.085 _exptl_crystal_density_diffrn 3.588 _symmetry_space_group_name_H-M 'P 1 2/n 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2-x,y,1/2-z' '1/2+x,-y,1/2+z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg1 0.47718 0.65733 0.25876 0.58900 Fe1 0.47718 0.65733 0.25876 0.41100 Al2 0.50124 0.37756 0.26827 0.85300 Fe2 0.50124 0.37756 0.26827 0.14700 Al3 0.50226 0.11446 0.25443 0.94600 Fe3 0.50226 0.11446 0.25443 0.05400 Al4 0.25000 0.25314 0.25000 1.00000 Mg5 0.25000 0.96665 0.25000 0.95700 Fe5 0.25000 0.96665 0.25000 0.04300 Al6 0.75000 0.51164 0.25000 1.00000 Mg7 0.75000 0.25546 0.25000 0.79900 Fe7 0.75000 0.25546 0.25000 0.20100 Mg8 0.75000 0.97460 0.25000 0.95000 Fe8 0.75000 0.97460 0.25000 0.05000 Al9 0.00000 0.50000 0.50000 1.00000 Be1 0.32307 0.75235 0.45592 0.94500 Si1 0.32307 0.75235 0.45592 0.05500 Si2 0.07671 0.88380 0.44821 1.00000 Si3 0.30678 0.50165 0.43709 1.00000 Si4 0.56917 0.88011 0.44754 1.00000 Al5 0.82994 0.74462 0.45244 0.94100 O1 0.11631 0.99878 0.37095 1.00000 O2 0.61382 0.99424 0.37191 1.00000 O3 0.87706 0.11366 0.37042 1.00000 O4 0.37628 0.11562 0.37104 1.00000 O5 0.90335 0.86355 0.38761 1.00000 O6 0.39954 0.85556 0.38810 1.00000 O7 0.61041 0.24671 0.36210 1.00000 O8 0.64425 0.76573 0.39752 1.00000 O9 0.10811 0.25065 0.35473 1.00000 O10 0.14913 0.76935 0.40286 1.00000 O11 0.35898 0.62573 0.39176 1.00000 O12 0.37027 0.39285 0.36854 1.00000 O13 0.88120 0.61981 0.37314 1.00000 O14 0.88412 0.40015 0.35382 1.00000 O15 0.63209 0.50572 0.37948 1.00000 O16 0.12767 0.49848 0.38191 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 Mg1 0.03195 0.06106 0.03014 -0.00594 0.01508 0.00105 Fe1 0.03195 0.06106 0.03014 -0.00594 0.01508 0.00105 Al2 0.02662 0.04333 0.03139 -0.00162 0.01508 -0.00157 Fe2 0.02662 0.04333 0.03139 -0.00162 0.01508 -0.00157 Al3 0.02396 0.03611 0.02470 -0.00054 0.01164 -0.00210 Fe3 0.02396 0.03611 0.02470 -0.00054 0.01164 -0.00210 Al4 0.03772 0.07091 0.45206 0.00000 0.02155 0.00000 Mg5 0.01642 0.04136 0.02721 0.00000 0.01164 0.00000 Fe5 0.01642 0.04136 0.02721 0.00000 0.01164 0.00000 Al6 0.02840 0.05712 0.02972 0.00000 0.00862 0.00000 Mg7 0.02041 0.03611 0.04018 0.00000 0.01939 0.00000 Fe7 0.02041 0.03611 0.04018 0.00000 0.01939 0.00000 Mg8 0.01686 0.03808 0.02637 0.00000 0.01164 0.00000 Fe8 0.01686 0.03808 0.02637 0.00000 0.01164 0.00000 Al9 0.02130 0.05121 0.02470 -0.00108 0.00733 0.00052 Be1 0.02751 0.04136 0.02595 -0.00270 0.00948 0.00210 Si1 0.02751 0.04136 0.02595 -0.00270 0.00948 0.00210 Si2 0.03239 0.05515 0.02972 0.00000 0.01379 0.00052 Si3 0.03283 0.06303 0.02930 -0.00108 0.01250 0.00105 Si4 0.03283 0.05121 0.02763 0.00162 0.01250 -0.00052 Al5 0.02263 0.03086 0.01800 0.00162 0.00948 -0.00157 O1 0.03195 0.05778 0.03683 -0.00054 0.01638 0.00367 O2 0.03505 0.05712 0.03725 0.00270 0.01595 0.00524 O3 0.03239 0.06040 0.03139 -0.00108 0.01379 0.00157 O4 0.03239 0.05712 0.03097 -0.00108 0.01121 0.00157 O5 0.03106 0.05843 0.03558 -0.00162 0.00991 0.00629 O6 0.03150 0.07091 0.03181 -0.00594 0.00948 0.00734 O7 0.03239 0.06565 0.03474 -0.00378 0.01508 0.00734 O8 0.03550 0.05778 0.04395 0.00108 0.01595 -0.00419 O9 0.03195 0.07222 0.02972 -0.00054 0.01077 0.00000 O10 0.03860 0.06237 0.04228 0.00108 0.01767 -0.00786 O11 0.04038 0.06828 0.03935 -0.00540 0.01508 0.00262 O12 0.03727 0.08469 0.03307 -0.00054 0.00733 -0.00419 O13 0.03195 0.06303 0.03139 0.00000 0.01121 -0.00052 O14 0.03417 0.06434 0.02972 -0.00432 0.01250 -0.00210 O15 0.03772 0.07156 0.04018 0.00594 0.01595 -0.00262 O16 0.03993 0.07288 0.03809 -0.00216 0.01551 -0.00210