data_global _chemical_name_mineral 'Celadonite' loop_ _publ_author_name 'Zhukhlistov A P' _journal_name_full 'Crystallography Reports' _journal_volume 50 _journal_year 2005 _journal_page_first 902 _journal_page_last 906 _publ_section_title ; Crystal structure of celadonite from the electron diffraction data ; _database_code_amcsd 0019600 _chemical_compound_source 'Krivoi mine, Khibiny Massif, Kola Peninsula, Russia' _chemical_formula_sum 'K.78 Ca.04 Fe1.3 Al.42 Mg.58 Ti.02 Si3.68 O12 H2' _cell_length_a 5.227 _cell_length_b 9.053 _cell_length_c 10.153 _cell_angle_alpha 90 _cell_angle_beta 100.53 _cell_angle_gamma 90 _cell_volume 472.349 _exptl_crystal_density_diffrn 3.012 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-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 K 0.50000 0.00000 0.50000 0.78000 Ca 0.50000 0.00000 0.50000 0.04000 Fe3+M 0.50000 0.16630 0.00000 0.51000 AlM 0.50000 0.16630 0.00000 0.05000 MgM 0.50000 0.16630 0.00000 0.29000 Fe2+M 0.50000 0.16630 0.00000 0.14000 TiM 0.50000 0.16630 0.00000 0.01000 SiT 0.41390 0.33290 0.27360 0.92000 AlT 0.41390 0.33290 0.27360 0.08000 O1 0.18790 0.25070 0.33480 1.00000 O2 0.44260 0.50000 0.33150 1.00000 O3 0.36840 0.32570 0.11370 1.00000 O4 0.39540 0.00000 0.11260 1.00000 H 0.20400 0.00000 0.10500 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 K 0.00642 0.00747 0.01716 0.00000 0.00312 0.00000 Ca 0.00642 0.00747 0.01716 0.00000 0.00312 0.00000 Fe3+M 0.00589 0.00664 0.00909 0.00000 0.00208 0.00000 AlM 0.00589 0.00664 0.00909 0.00000 0.00208 0.00000 MgM 0.00589 0.00664 0.00909 0.00000 0.00208 0.00000 Fe2+M 0.00589 0.00664 0.00909 0.00000 0.00208 0.00000 TiM 0.00589 0.00664 0.00909 0.00000 0.00208 0.00000 SiT 0.00709 0.00789 0.00909 0.00094 0.00416 0.00000 AlT 0.00709 0.00789 0.00909 0.00094 0.00416 0.00000 O1 0.01084 0.01495 0.01211 -0.00424 0.00182 0.00229 O2 0.01445 0.00830 0.01716 0.00000 0.00286 0.00000 O3 0.01539 0.01163 0.01615 0.00519 0.00572 -0.00595 O4 0.00749 0.00872 0.01514 0.00000 0.00338 0.00000 H 0.07746 0.02242 0.06916 0.00000 0.00494 0.00000