data_global _chemical_name_mineral 'Clintonite-1M' loop_ _publ_author_name 'Joswig W' 'Amthauer G' 'Takeuchi Y' _journal_name_full 'American Mineralogist' _journal_volume 71 _journal_year 1986 _journal_page_first 1194 _journal_page_last 1197 _publ_section_title ; Neutron-diffraction and Mossbauer spectroscopic study of clintonite (xanthophyllite) ; _database_code_amcsd 0001045 _chemical_formula_sum 'Ca Mg2.27 Al3.372 Fe.158 Ti.006 Si1.2 O12 H2' _cell_length_a 5.2037 _cell_length_b 9.0126 _cell_length_c 9.8145 _cell_angle_alpha 90 _cell_angle_beta 100.26 _cell_angle_gamma 90 _cell_volume 452.929 _exptl_crystal_density_diffrn 3.102 _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 Ca 0.50000 0.50000 0.00000 1.00000 Mg1 0.00000 0.50000 0.50000 0.73000 Al1 0.00000 0.50000 0.50000 0.22000 Fe1 0.00000 0.50000 0.50000 0.05000 Mg2 0.50000 0.32982 0.50000 0.77000 Al2 0.50000 0.32982 0.50000 0.23000 Ti2 0.50000 0.32982 0.50000 0.00300 Si3 0.57049 0.16705 0.20976 0.30000 Al3 0.57049 0.16705 0.20976 0.67300 Fe3 0.57049 0.16705 0.20976 0.02700 O1 0.42771 0.00000 0.15161 1.00000 O2 0.86158 0.18853 0.15029 1.00000 O3 0.63088 0.16856 0.38782 1.00000 O4 0.62827 0.50000 0.39774 1.00000 H 0.59660 0.50000 0.30010 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 Ca 0.01000 0.00770 0.00700 0.00000 0.00230 0.00000 Mg1 0.00340 0.00370 0.00720 0.00000 0.00120 0.00000 Al1 0.00340 0.00370 0.00720 0.00000 0.00120 0.00000 Fe1 0.00340 0.00370 0.00720 0.00000 0.00120 0.00000 Mg2 0.00480 0.00470 0.00730 0.00000 0.00140 0.00000 Al2 0.00480 0.00470 0.00730 0.00000 0.00140 0.00000 Ti2 0.00480 0.00470 0.00730 0.00000 0.00140 0.00000 Si3 0.00610 0.00470 0.00610 -0.00040 0.00120 0.00010 Al3 0.00610 0.00470 0.00610 -0.00040 0.00120 0.00010 Fe3 0.00610 0.00470 0.00610 -0.00040 0.00120 0.00010 O1 0.01220 0.01070 0.01050 0.00000 0.00050 0.00000 O2 0.01130 0.01170 0.01090 -0.00120 0.00310 -0.00100 O3 0.01080 0.00930 0.00850 -0.00010 0.00160 0.00050 O4 0.01040 0.01350 0.00680 0.00000 0.00130 0.00000 H 0.05160 0.06070 0.00990 0.00000 0.00250 0.00000