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: ROZ Note: 1T polytype ; _database_code_amcsd 0007147 _chemical_compound_source 'Roznava, Slovakia' _chemical_formula_sum 'Fe3.44 Si1.56 O9 H4' _cell_length_a 5.501 _cell_length_b 5.501 _cell_length_c 7.106 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 186.225 _exptl_crystal_density_diffrn 3.424 _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 0.66540 0.00000 0.50000 1.00000 0.01110 SiT1 0.33333 0.66667 0.10290 0.78000 0.01260 FeT1 0.33333 0.66667 0.10290 0.22000 0.01260 O1 0.44800 0.00000 0.02600 1.00000 0.03900 O-h1 0.00000 0.00000 0.35300 1.00000 0.01700 O-h2 0.33300 0.00000 0.64100 1.00000 0.01600 O4 0.33333 0.66667 0.34900 1.00000 0.01800 H1 0.00000 0.00000 0.20500 1.00000 0.03800 H2 0.33200 0.00000 0.75500 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 0.00990 0.00990 0.01360 0.00500 0.00010 0.00000 SiT1 0.01420 0.01420 0.00940 0.00710 0.00000 0.00000 FeT1 0.01420 0.01420 0.00940 0.00710 0.00000 0.00000 O1 0.05100 0.04500 0.01800 0.02200 0.00000 0.00000 O-h1 0.02200 0.02200 0.00800 0.01100 0.00000 0.00000 O-h2 0.01600 0.01700 0.01400 0.00800 0.00100 0.00000 O4 0.02000 0.02000 0.01400 0.01000 0.00000 0.00000