data_global _chemical_name_mineral 'Hellandite-(Ce)' loop_ _publ_author_name 'Oberti R' 'Ottolini L' 'Camara F' 'Della Ventura G' _journal_name_full 'American Mineralogist' _journal_volume 84 _journal_year 1999 _journal_page_first 913 _journal_page_last 921 _publ_section_title ; Crystal structure of non-metamict Th-rich hellandite-(Ce) from Latium (Italy) and crystal chemistry of the hellandite-group minerals ; _database_code_amcsd 0002237 _chemical_formula_sum 'B4 Si4 (Al.83 Fe.65 Ti.41 Mg.11) (Ca4.2 Th.36 U.06 Y.12 La.3 Ce.66 Pr.06 Nd.24) Be.74 Li.24 H.5 O23.5 F.5' _cell_length_a 19.068 _cell_length_b 4.745 _cell_length_c 10.289 _cell_angle_alpha 90 _cell_angle_beta 111.18 _cell_angle_gamma 90 _cell_volume 868.041 _exptl_crystal_density_diffrn 4.151 _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 B1 0.17350 0.52710 0.45180 1.00000 ? B2 0.25280 0.46180 0.13340 1.00000 ? Si1 0.10400 0.48380 0.65030 1.00000 ? Si2 0.11300 0.49800 0.16220 1.00000 ? Al1 0.00000 0.00000 0.00000 0.83000 ? Fe1 0.00000 0.00000 0.00000 0.65000 ? Ti1 0.00000 0.00000 0.00000 0.41000 ? Mg1 0.00000 0.00000 0.00000 0.11000 ? Ca2 0.04300 0.01710 0.36090 0.70000 ? Th2 0.04300 0.01710 0.36090 0.06000 ? U2 0.04300 0.01710 0.36090 0.01000 ? Y2 0.04300 0.01710 0.36090 0.02000 ? La2 0.04300 0.01710 0.36090 0.05000 ? Ce2 0.04300 0.01710 0.36090 0.11000 ? Pr2 0.04300 0.01710 0.36090 0.01000 ? Nd2 0.04300 0.01710 0.36090 0.04000 ? Ca3 0.24760 0.00280 0.66100 0.70000 ? Th3 0.24760 0.00280 0.66100 0.06000 ? U3 0.24760 0.00280 0.66100 0.01000 ? Y3 0.24760 0.00280 0.66100 0.02000 ? La3 0.24760 0.00280 0.66100 0.05000 ? Ce3 0.24760 0.00280 0.66100 0.11000 ? Pr3 0.24760 0.00280 0.66100 0.01000 ? Nd3 0.24760 0.00280 0.66100 0.04000 ? Ca4 0.15670 -0.03330 0.93120 0.70000 ? Th4 0.15670 -0.03330 0.93120 0.06000 ? U4 0.15670 -0.03330 0.93120 0.01000 ? Y4 0.15670 -0.03330 0.93120 0.02000 ? La4 0.15670 -0.03330 0.93120 0.05000 ? Ce4 0.15670 -0.03330 0.93120 0.11000 ? Pr4 0.15670 -0.03330 0.93120 0.01000 ? Nd4 0.15670 -0.03330 0.93120 0.04000 ? Be 0.03730 0.54440 0.86590 0.37000 ? Li 0.03730 0.54440 0.86590 0.12000 ? H 0.04340 0.37120 0.88890 0.25000 0.01267 O1 0.04400 0.24450 0.56750 1.00000 ? O2 0.17870 0.31760 0.75820 1.00000 ? O3 0.07150 -0.30330 0.73650 1.00000 ? O4 0.13300 -0.33390 0.54130 1.00000 ? O5 0.03700 0.19300 0.87020 0.75000 ? F5 0.03700 0.19300 0.87020 0.25000 ? O6 0.24690 -0.24270 0.85850 1.00000 ? O7 0.16820 0.23130 0.44680 1.00000 ? O8 0.13340 0.67170 0.30920 1.00000 ? O9 0.18630 0.32510 0.15830 1.00000 ? O10 0.08470 0.72670 0.03870 1.00000 ? O11 0.05150 0.25780 0.15680 1.00000 ? O12 0.25000 0.33680 0.00000 1.00000 ? O13 0.25000 0.64830 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 B1 0.00641 0.00559 0.00606 0.00043 0.00259 0.00000 B2 0.00480 0.00502 0.00513 0.00171 0.00259 0.00046 Si1 0.00480 0.00422 0.00513 0.00043 0.00086 -0.00023 Si2 0.00480 0.00741 0.00560 -0.00043 0.00173 0.00092 Al1 0.00801 0.00810 0.00933 0.00000 0.00259 -0.00092 Fe1 0.00801 0.00810 0.00933 0.00000 0.00259 -0.00092 Ti1 0.00801 0.00810 0.00933 0.00000 0.00259 -0.00092 Mg1 0.00801 0.00810 0.00933 0.00000 0.00259 -0.00092 Ca2 0.00801 0.00753 0.00793 -0.00085 0.00259 -0.00069 Th2 0.00801 0.00753 0.00793 -0.00085 0.00259 -0.00069 U2 0.00801 0.00753 0.00793 -0.00085 0.00259 -0.00069 Y2 0.00801 0.00753 0.00793 -0.00085 0.00259 -0.00069 La2 0.00801 0.00753 0.00793 -0.00085 0.00259 -0.00069 Ce2 0.00801 0.00753 0.00793 -0.00085 0.00259 -0.00069 Pr2 0.00801 0.00753 0.00793 -0.00085 0.00259 -0.00069 Nd2 0.00801 0.00753 0.00793 -0.00085 0.00259 -0.00069 Ca3 0.01121 0.00696 0.00746 0.00000 0.00346 -0.00046 Th3 0.01121 0.00696 0.00746 0.00000 0.00346 -0.00046 U3 0.01121 0.00696 0.00746 0.00000 0.00346 -0.00046 Y3 0.01121 0.00696 0.00746 0.00000 0.00346 -0.00046 La3 0.01121 0.00696 0.00746 0.00000 0.00346 -0.00046 Ce3 0.01121 0.00696 0.00746 0.00000 0.00346 -0.00046 Pr3 0.01121 0.00696 0.00746 0.00000 0.00346 -0.00046 Nd3 0.01121 0.00696 0.00746 0.00000 0.00346 -0.00046 Ca4 0.00801 0.01061 0.01026 0.00085 0.00432 0.00092 Th4 0.00801 0.01061 0.01026 0.00085 0.00432 0.00092 U4 0.00801 0.01061 0.01026 0.00085 0.00432 0.00092 Y4 0.00801 0.01061 0.01026 0.00085 0.00432 0.00092 La4 0.00801 0.01061 0.01026 0.00085 0.00432 0.00092 Ce4 0.00801 0.01061 0.01026 0.00085 0.00432 0.00092 Pr4 0.00801 0.01061 0.01026 0.00085 0.00432 0.00092 Nd4 0.00801 0.01061 0.01026 0.00085 0.00432 0.00092 Be 0.01602 0.01038 0.01446 -0.00598 0.00864 -0.00092 Li 0.01602 0.01038 0.01446 -0.00598 0.00864 -0.00092 O1 0.00641 0.00855 0.00793 -0.00299 0.00173 -0.00138 O2 0.00480 0.00662 0.00839 0.00043 0.00000 -0.00046 O3 0.00961 0.01494 0.01725 0.00342 0.00346 -0.00761 O4 0.01121 0.00673 0.00886 -0.00043 0.00519 0.00069 O5 0.01121 0.01141 0.01306 -0.00043 0.00519 -0.00023 F5 0.01121 0.01141 0.01306 -0.00043 0.00519 -0.00023 O6 0.00801 0.00513 0.00839 0.00043 0.00259 0.00069 O7 0.00801 0.00388 0.00933 -0.00128 0.00259 -0.00092 O8 0.01121 0.00844 0.00746 0.00214 0.00086 -0.00069 O9 0.00801 0.00867 0.01259 0.00085 0.00519 0.00300 O10 0.00801 0.02076 0.01679 0.00128 0.00259 0.01291 O11 0.01281 0.02350 0.00933 -0.00940 0.00086 0.00369 O12 0.01922 0.00582 0.00420 0.00000 0.00519 0.00000 O13 0.00480 0.00422 0.01306 0.00000 0.00173 0.00000