data_global _chemical_name_mineral 'Allanite-subgroup mineral' loop_ _publ_author_name 'Bonazzi P' 'Holtstam D' 'Bindi L' 'Nysten P' 'Capitani G' _journal_name_full 'American Mineralogist' _journal_volume 94 _journal_year 2009 _journal_page_first 121 _journal_page_last 134 _publ_section_title ; Multi-analytical approach to solve the puzzle of an allanite-subgroup mineral from Kesebol, Vastra Gotaland, Sweden Note: K3-800 sample ; _database_code_amcsd 0004813 _chemical_compound_source 'Kesebol, Vastra Gotaland, Sweden' _chemical_formula_sum 'Mn1.822 Ca.888 Ce.834 Fe.391 Al1.064 Si3 O13' _cell_length_a 8.894 _cell_length_b 5.699 _cell_length_c 10.368 _cell_angle_alpha 90 _cell_angle_beta 115.69 _cell_angle_gamma 90 _cell_volume 473.575 _exptl_crystal_density_diffrn 4.175 _symmetry_space_group_name_H-M 'P 1 21/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+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 MnA1 0.76259 0.75000 0.14896 0.27782 0.01743 CaA1 0.76259 0.75000 0.14896 0.72218 0.01743 CaA2 0.61278 0.75000 0.42323 0.16578 0.01726 CeA2 0.61278 0.75000 0.42323 0.83422 0.01726 FeM2 0.00000 0.00000 0.50000 0.39126 0.01304 AlM2 0.00000 0.00000 0.50000 0.60874 0.01304 AlM1 0.00000 0.00000 0.00000 0.41324 0.01287 MnM1 0.00000 0.00000 0.00000 0.58676 0.01287 MnM3 0.29836 0.25000 0.22279 0.95758 0.01323 AlM3 0.29836 0.25000 0.22279 0.04242 0.01323 Si1 0.34353 0.75000 0.04344 1.00000 0.01261 Si2 0.68634 0.25000 0.26726 1.00000 0.01282 Si3 0.19068 0.75000 0.32126 1.00000 0.01133 O1 0.23949 0.99094 0.03621 1.00000 0.01791 O2 0.31679 0.97772 0.35845 1.00000 0.01591 O3 0.79559 0.01456 0.32685 1.00000 0.01925 O4 0.06014 0.25000 0.12823 1.00000 0.01428 O5 0.04631 0.75000 0.15269 1.00000 0.01720 O6 0.08397 0.75000 0.41715 1.00000 0.01806 O7 0.51703 0.75000 0.17904 1.00000 0.01898 O8 0.53568 0.25000 0.31213 1.00000 0.02543 O9 0.61327 0.25000 0.09283 1.00000 0.02810 O10 0.09490 0.25000 0.44449 1.00000 0.01617 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 MnA1 0.02217 0.01234 0.02136 0.00000 0.01278 0.00000 CaA1 0.02217 0.01234 0.02136 0.00000 0.01278 0.00000 CaA2 0.01370 0.01859 0.01754 0.00000 0.00493 0.00000 CeA2 0.01370 0.01859 0.01754 0.00000 0.00493 0.00000 FeM2 0.00990 0.00929 0.01812 0.00093 0.00436 -0.00038 AlM2 0.00990 0.00929 0.01812 0.00093 0.00436 -0.00038 AlM1 0.00964 0.00823 0.01805 -0.00052 0.00346 -0.00046 MnM1 0.00964 0.00823 0.01805 -0.00052 0.00346 -0.00046 MnM3 0.00826 0.01041 0.01765 0.00000 0.00242 0.00000 AlM3 0.00826 0.01041 0.01765 0.00000 0.00242 0.00000 Si1 0.00960 0.00815 0.01871 0.00000 0.00484 0.00000 Si2 0.01075 0.00917 0.01911 0.00000 0.00699 0.00000 Si3 0.00844 0.00958 0.01555 0.00000 0.00478 0.00000 O1 0.01511 0.01077 0.02700 0.00189 0.00831 0.00231 O2 0.01340 0.01467 0.01871 -0.00245 0.00605 -0.00175 O3 0.01498 0.00952 0.02649 0.00016 0.00262 -0.00202 O4 0.01118 0.01275 0.01518 0.00000 0.00218 0.00000 O5 0.01184 0.01539 0.02187 0.00000 0.00492 0.00000 O6 0.01657 0.01690 0.02333 0.00000 0.01108 0.00000 O7 0.01260 0.01670 0.01924 0.00000 -0.00101 0.00000 O8 0.01800 0.03508 0.02504 0.00000 0.01104 0.00000 O9 0.03050 0.03306 0.02305 0.00000 0.01375 0.00000 O10 0.01346 0.01171 0.02260 0.00000 0.00709 0.00000