data_global _chemical_name_mineral 'Hellandite-(Y)' loop_ _publ_author_name 'Mellini M' 'Merlino S' _journal_name_full 'American Mineralogist' _journal_volume 62 _journal_year 1977 _journal_page_first 89 _journal_page_last 99 _publ_section_title ; Hellandite: a new type of silicoborate chain ; _database_code_amcsd 0000557 _chemical_formula_sum '(Al.55 Fe.45) Y2.622 Ca2.616 Si4 B4 H2 O24' _cell_length_a 18.990 _cell_length_b 4.715 _cell_length_c 10.300 _cell_angle_alpha 90 _cell_angle_beta 111.4 _cell_angle_gamma 90 _cell_volume 858.657 _exptl_crystal_density_diffrn 3.556 _symmetry_space_group_name_H-M 'P 1 2/a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2-x,y,-z' '1/2+x,-y,z' '-x,-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 Al1 0.00000 0.00000 0.00000 0.55000 ? Fe1 0.00000 0.00000 0.00000 0.45000 ? Y2 0.04179 0.01879 0.35996 0.87000 ? Ca3 0.24771 0.00225 0.65957 0.75200 ? Y3 0.24771 0.00225 0.65957 0.10800 ? Ca4 0.15428 -0.03944 0.92862 0.55600 ? Y4 0.15428 -0.03944 0.92862 0.33300 ? Si1 0.09990 0.48510 0.64680 1.00000 ? Si2 0.11120 0.49660 0.16160 1.00000 ? B1 0.17080 0.53440 0.45100 1.00000 0.00317 B2 0.25440 0.45270 0.13750 1.00000 0.00228 H 0.04700 0.04000 0.92000 1.00000 0.05066 O1 0.04080 0.24360 0.56350 1.00000 ? O2 0.17570 0.31270 0.75560 1.00000 ? O3 0.06980 -0.30030 0.73570 1.00000 ? O4 0.13120 -0.32680 0.54040 1.00000 ? O5 0.03730 0.19260 0.86690 1.00000 ? O6 0.24570 -0.23450 0.86050 1.00000 ? O7 0.16650 0.22190 0.44750 1.00000 ? O8 0.13030 0.67440 0.30850 1.00000 ? O9 0.18720 0.32810 0.16330 1.00000 ? O10 0.08480 0.72860 0.03880 1.00000 ? O11 0.05260 0.24840 0.15760 1.00000 ? O12 0.25000 0.32670 0.00000 1.00000 ? O13 0.25000 0.65150 0.50000 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 Al1 0.01409 0.01995 0.01514 -0.00072 0.00773 0.00005 Fe1 0.01409 0.01995 0.01514 -0.00072 0.00773 0.00005 Y2 0.00998 0.01501 0.01114 -0.00135 0.00644 -0.00076 Ca3 0.01029 0.01394 0.01072 0.00034 0.00550 -0.00016 Y3 0.01029 0.01394 0.01072 0.00034 0.00550 -0.00016 Ca4 0.00776 0.01651 0.01533 0.00186 0.00764 0.00250 Y4 0.00776 0.01651 0.01533 0.00186 0.00764 0.00250 Si1 0.01251 0.01562 0.01565 0.00089 0.00842 0.00121 Si2 0.01283 0.01945 0.01780 0.00182 0.00799 0.00213 O1 0.01695 0.01724 0.01444 -0.00139 0.00515 -0.00575 O2 0.01188 0.01993 0.02111 0.00215 0.00258 -0.00096 O3 0.01489 0.02441 0.02148 0.00524 0.00799 -0.00360 O4 0.02043 0.01665 0.02106 0.00046 0.01486 0.00387 O5 0.01520 0.01941 0.01747 0.00224 0.00945 0.00147 O6 0.01758 0.01648 0.02013 0.00308 0.00859 -0.00094 O7 0.01457 0.01584 0.01519 0.00173 0.00558 0.00197 O8 0.03199 0.01881 0.01388 0.00443 0.00335 -0.00399 O9 0.01568 0.02130 0.04319 0.00722 0.02010 0.01184 O10 0.01362 0.02551 0.01696 0.00452 0.00309 0.00651 O11 0.01869 0.02305 0.01430 -0.00604 0.00722 0.00369 O12 0.03009 0.01961 0.01738 0.00000 0.00318 0.00000 O13 0.01299 0.01505 0.02558 0.00000 0.00318 0.00000