data_global _chemical_name_mineral 'Cuspidine' loop_ _publ_author_name 'Saburi S' 'Kawahara A' 'Henmi C' 'Kusachi I' 'Kihara K' _journal_name_full 'Mineralogical Journal' _journal_volume 8 _journal_year 1977 _journal_page_first 286 _journal_page_last 298 _publ_section_title ; The refinement of the crystal structure of cuspidine ; _database_code_amcsd 0018273 _chemical_compound_source 'Fuka, Okayama Prefecture, Japan' _chemical_formula_sum 'Ca4 Si2 O7 F2' _cell_length_a 7.518 _cell_length_b 10.521 _cell_length_c 10.906 _cell_angle_alpha 90 _cell_angle_beta 70.7 _cell_angle_gamma 90 _cell_volume 814.152 _exptl_crystal_density_diffrn 2.990 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ca1 0.16829 0.13451 0.42579 Ca2 0.66185 0.13010 0.41391 Ca3 0.46733 0.41443 0.32002 Ca4 0.96777 0.40429 0.30375 Si1 0.27263 0.19354 0.13238 Si2 0.84667 0.19123 0.12271 O1 0.06242 0.22547 0.12172 O2 0.28644 0.04608 0.16487 O3 0.80102 0.04458 0.16033 O4 0.26934 0.27839 0.25602 O5 0.72076 0.27914 0.24001 O6 0.40842 0.23932 0.99294 O7 0.85795 0.23458 0.97883 F1 0.57710 0.49645 0.10434 F2 0.07023 0.50358 0.10352 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 Ca1 0.02635 0.02664 0.02968 -0.00113 -0.01088 0.00214 Ca2 0.02420 0.02675 0.03161 0.00011 -0.00955 0.00236 Ca3 0.02558 0.02467 0.03628 -0.00098 -0.01365 0.00225 Ca4 0.02515 0.02540 0.02941 -0.00045 -0.01036 0.00192 Si1 0.02275 0.02389 0.02673 -0.00026 -0.00921 0.00038 Si2 0.02265 0.02462 0.02592 -0.00023 -0.00906 0.00038 O1 0.02724 0.02995 0.04315 -0.00185 -0.01543 0.00379 O2 0.03196 0.02636 0.05872 -0.00125 -0.02050 0.00510 O3 0.03130 0.02787 0.04847 -0.00325 -0.01757 0.00593 O4 0.03094 0.03011 0.02882 -0.00216 -0.02975 -0.00132 O5 0.03038 0.03303 0.02952 0.00318 -0.00969 -0.00214 O6 0.02992 0.03348 0.02802 -0.00287 -0.00873 -0.00049 O7 0.03344 0.03095 0.02925 0.00178 -0.01384 -0.00011 F1 0.03224 0.03275 0.03108 -0.00110 -0.01054 -0.00011 F2 0.02951 0.02658 0.02957 -0.00034 -0.01114 0.00110