data_global _chemical_name_mineral 'Aminoffite' loop_ _publ_author_name 'Huminicki D M C' 'Hawthorne F C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 40 _journal_year 2002 _journal_page_first 915 _journal_page_last 922 _publ_section_title ; Refinement of the crystal structure of aminoffite ; _database_code_amcsd 0005773 _chemical_formula_sum 'Ca3 Si3 Be2 O12 H2' _cell_length_a 9.809 _cell_length_b 9.809 _cell_length_c 9.844 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 947.155 _exptl_crystal_density_diffrn 2.921 _symmetry_space_group_name_H-M 'P 42/n' loop_ _space_group_symop_operation_xyz 'x,y,z' 'y,1/2-x,1/2-z' '-y,1/2+x,1/2+z' '1/2+x,1/2+y,-z' '1/2-x,1/2-y,z' '1/2-y,x,1/2-z' '1/2+y,-x,1/2+z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ca(1) 0.06286 0.04403 0.25852 0.00960 Ca(2) 0.25000 0.75000 0.25956 0.00700 Si(1) 0.03770 0.76281 0.02968 0.00660 Si(2) 0.25000 0.25000 0.01020 0.00630 Be 0.03710 0.76740 0.52680 0.00930 O(1) 0.37330 0.60990 0.08740 0.00860 O(2) 0.10540 0.62430 0.09340 0.00880 O(3) 0.23280 0.38650 0.10100 0.00800 O(4) 0.61850 0.72720 0.09030 0.00920 O(5) 0.78980 0.46560 0.13600 0.01260 O(6) 0.96690 0.23390 0.13410 0.00910 H 0.75600 0.54800 0.18100 0.02450 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 Ca(1) 0.01110 0.00990 0.00790 0.00430 -0.00090 -0.00250 Ca(2) 0.00750 0.00670 0.00680 0.00040 0.00000 0.00000 Si(1) 0.00650 0.00680 0.00660 -0.00060 -0.00100 0.00010 Si(2) 0.00630 0.00570 0.00690 0.00000 0.00000 0.00000 Be 0.00710 0.01270 0.00820 0.00030 0.00200 -0.00010 O(1) 0.00860 0.00900 0.00820 -0.00160 0.00020 0.00030 O(2) 0.00790 0.00970 0.00880 0.00260 0.00040 0.00070 O(3) 0.00940 0.00610 0.00840 -0.00040 0.00140 -0.00040 O(4) 0.00580 0.01360 0.00830 -0.00060 0.00050 0.00070 O(5) 0.02150 0.00820 0.00800 0.00130 0.00050 0.00050 O(6) 0.01020 0.01020 0.00700 0.00030 -0.00060 -0.00110