data_global _chemical_name_mineral 'Cronstedtite' loop_ _publ_author_name 'Hybler J' _journal_name_full 'European Journal of Mineralogy' _journal_volume 18 _journal_year 2006 _journal_page_first 197 _journal_page_last 205 _publ_section_title ; Parallel intergrowths in cronstedtite-1T: determination of the degree of disorder Sample: LIT Note: 1T polytype ; _database_code_amcsd 0007148 _chemical_compound_source 'Litosice, Czech Republic' _chemical_formula_sum 'Fe3.52 Si1.48 O9 H4' _cell_length_a 5.490 _cell_length_b 5.490 _cell_length_c 7.086 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 184.959 _exptl_crystal_density_diffrn 3.467 _symmetry_space_group_name_H-M 'P 3 1 m' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x-y,-y,z' '-y,x-y,z' 'y,x,z' '-x+y,-x,z' '-x,-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 FeM1 0.66510 0.00000 0.50000 1.00000 0.01210 SiT1 0.33333 0.66667 0.10210 0.74000 0.01030 FeT1 0.33333 0.66667 0.10210 0.26000 0.01030 O1 0.44400 0.00000 0.02300 1.00000 0.03800 O-h1 0.00000 0.00000 0.34800 1.00000 0.01900 O-h2 0.33200 0.00000 0.64020 1.00000 0.01400 O4 0.33333 0.66667 0.34200 1.00000 0.02100 H1 0.00000 0.00000 0.23400 1.00000 0.03800 H2 0.40000 0.00000 0.79600 1.00000 0.03800 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 FeM1 0.00510 0.00520 0.02600 0.00260 -0.00020 0.00000 SiT1 0.00820 0.00820 0.01400 0.00410 0.00000 0.00000 FeT1 0.00820 0.00820 0.01400 0.00410 0.00000 0.00000 O1 0.04100 0.03200 0.04000 0.01600 -0.00300 0.00000 O-h1 0.01300 0.01300 0.02900 0.00700 0.00000 0.00000 O-h2 0.01200 0.01300 0.01600 0.00600 -0.00100 0.00000 O4 0.01300 0.01300 0.03700 0.00700 0.00000 0.00000