data_global _chemical_name_mineral 'Kinoite' loop_ _publ_author_name 'Laughon R B' _journal_name_full 'American Mineralogist' _journal_volume 56 _journal_year 1971 _journal_page_first 193 _journal_page_last 200 _publ_section_title ; The crystal structure of kinoite ; _database_code_amcsd 0000222 _chemical_formula_sum 'Cu2 Ca2 Si3 O12 H4' _cell_length_a 6.991 _cell_length_b 12.884 _cell_length_c 5.655 _cell_angle_alpha 90 _cell_angle_beta 96.18 _cell_angle_gamma 90 _cell_volume 506.397 _exptl_crystal_density_diffrn 3.197 _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 Cu1 0.48190 0.25000 0.21790 Cu2 0.48840 0.25000 0.71390 Ca 0.84610 0.10610 0.02690 Si1 0.23370 0.08030 0.45180 Si2 0.94320 0.25000 0.54770 O1 0.81070 0.25000 0.76240 O2 0.08470 0.14850 0.59010 O3 0.43480 0.14750 0.45730 O4 0.83440 0.25000 0.28470 O5 0.15390 0.04980 0.18670 O6 0.72010 0.01890 0.36760 O7 0.50730 0.14750 0.97140 H1 0.40000 0.08000 0.98000 H2 0.62000 0.14000 0.80000 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 Cu1 0.01028 0.00589 0.00368 0.00000 0.00109 0.00000 Cu2 0.00808 0.00589 0.00336 0.00000 -0.00030 0.00000 Ca 0.00783 0.00505 0.00705 0.00068 -0.00059 -0.00055 Si1 0.00441 0.00589 0.00528 0.00045 -0.00020 -0.00018 Si2 0.00441 0.00505 0.00416 0.00000 0.00030 0.00000 O1 0.00954 0.01430 0.00432 0.00000 0.00059 0.00000 O2 0.01297 0.01177 0.01137 0.00272 0.00139 -0.00055 O3 0.00587 0.01093 0.00721 -0.00113 -0.00049 0.00037 O4 0.01738 0.01009 0.00480 0.00000 0.00020 0.00000 O5 0.01175 0.01009 0.00881 0.00045 -0.00168 -0.00110 O6 0.01395 0.00925 0.01249 0.00227 0.00148 0.00239 O7 0.01199 0.00925 0.00705 -0.00023 0.00030 0.00018