data_global _chemical_name_mineral 'Bavenite' loop_ _publ_author_name 'Lussier A J' 'Hawthorne F C' _journal_name_full 'Mineralogical Magazine' _journal_volume 75 _journal_year 2011 _journal_page_first 213 _journal_page_last 239 _publ_section_title ; Short-range constraints on chemical and structural variations in bavenite Sample: 19BAV ; _database_code_amcsd 0019882 _chemical_compound_source 'Lily Pad Lake, Fort Hope, Ontario, Canada' _chemical_formula_sum 'Na.003 Ca3.976 Si9 Be2.26 Al1.718 O28 H2' _cell_length_a 23.2075 _cell_length_b 5.0063 _cell_length_c 19.4428 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2258.937 _exptl_crystal_density_diffrn 2.731 _symmetry_space_group_name_H-M 'C m c m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,y,z' '1/2-x,1/2+y,z' 'x,-y,-z' '1/2+x,1/2-y,-z' 'x,y,1/2-z' '1/2+x,1/2+y,1/2-z' '-x,-y,1/2+z' '1/2-x,1/2-y,1/2+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 _atom_site_U_iso_or_equiv Na 0.08394 0.24425 0.15255 0.00075 0.01119 Ca 0.08394 0.24425 0.15255 0.99400 0.01119 SiT1 0.00000 0.77820 0.25000 1.00000 0.00770 BeT2 0.12516 0.81410 0.25000 1.00000 0.00860 SiT3 0.00000 0.72302 0.10442 0.85900 0.00750 BeT3 0.00000 0.72302 0.10442 0.13000 0.00750 SiT4 0.09529 0.50000 0.00000 0.14100 0.00710 AlT4 0.09529 0.50000 0.00000 0.85900 0.00710 SiT5 0.17028 0.00000 0.00000 1.00000 0.00872 SiT6 0.21415 0.85518 0.14322 1.00000 0.00814 O1 0.00000 0.57500 0.18271 1.00000 0.00990 O2 0.00000 0.03500 0.11309 1.00000 0.01180 O3 0.05752 0.59950 0.07113 1.00000 0.01360 O4 0.13125 0.23170 0.03601 1.00000 0.01310 O5 0.20830 0.86480 0.06005 1.00000 0.01250 O6 0.23353 0.55510 0.16495 1.00000 0.01110 O7 0.15456 0.92980 0.17998 1.00000 0.01120 O8 0.12113 0.48830 0.25000 1.00000 0.01120 O9 0.05864 0.95280 0.25000 1.00000 0.00950 H8 0.16290 0.46100 0.25000 1.00000 0.01500 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 0.01130 0.01190 0.01033 -0.00039 -0.00041 0.00119 Ca 0.01130 0.01190 0.01033 -0.00039 -0.00041 0.00119 SiT1 0.00630 0.00830 0.00840 0.00000 0.00000 0.00000 BeT2 0.00910 0.00810 0.00860 -0.00070 0.00000 0.00000 SiT3 0.00760 0.00770 0.00720 0.00000 0.00000 -0.00040 BeT3 0.00760 0.00770 0.00720 0.00000 0.00000 -0.00040 SiT4 0.00810 0.00730 0.00600 0.00000 0.00000 0.00030 AlT4 0.00810 0.00730 0.00600 0.00000 0.00000 0.00030 SiT5 0.00880 0.00920 0.00820 0.00000 0.00000 -0.00060 SiT6 0.00770 0.00850 0.00830 0.00036 0.00039 0.00055 O1 0.01300 0.00950 0.00690 0.00000 0.00000 -0.00070 O2 0.01070 0.00920 0.01600 0.00000 0.00000 -0.00020 O3 0.01390 0.01470 0.01230 0.00330 0.00400 0.00020 O4 0.01460 0.01300 0.01150 0.00330 0.00150 -0.00110 O5 0.01300 0.01580 0.00860 0.00220 -0.00100 0.00070 O6 0.01140 0.00880 0.01310 0.00240 0.00200 0.00200 O7 0.00960 0.01140 0.01270 0.00270 0.00350 0.00230 O8 0.00980 0.00910 0.01580 -0.00100 0.00000 0.00000 O9 0.00800 0.00980 0.01060 -0.00050 0.00000 0.00000