data_global _chemical_name_mineral 'Itsiite' loop_ _publ_author_name 'Kampf A R' 'Peterson R C' 'Joy B R' _journal_name_full 'The Canadian Mineralogist' _journal_volume 52 _journal_year 2014 _journal_page_first 401 _journal_page_last 407 _publ_section_title ; Itsiite, Ba2Ca(BSi2O7)2, a new mineral species from Yukon, Canada: description and crystal structure ; _database_code_amcsd 0020420 _chemical_compound_source 'Itsi Range, Yukon Territory, Canada' _chemical_formula_sum 'Ba2 Ca Si4 B2 O14' _cell_length_a 10.9515 _cell_length_b 10.9515 _cell_length_c 10.3038 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1235.790 _exptl_crystal_density_diffrn 3.616 _symmetry_space_group_name_H-M 'I -4 2 m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '-y,-x,z' '1/2-y,1/2-x,1/2+z' 'y,-x,-z' '1/2+y,1/2-x,1/2-z' '-x,y,-z' '1/2-x,1/2+y,1/2-z' '-x,-y,z' '1/2-x,1/2-y,1/2+z' 'y,x,z' '1/2+y,1/2+x,1/2+z' '-y,x,-z' '1/2-y,1/2+x,1/2-z' 'x,-y,-z' '1/2+x,1/2-y,1/2-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ba 0.20510 0.20510 0.99881 0.00998 Ca 0.00000 0.00000 0.24310 0.00920 Si 0.51470 0.20071 0.23644 0.00622 B 0.50000 0.33200 0.00000 0.00440 O1 0.40560 0.40560 0.06650 0.00750 O2 0.56050 0.25250 0.09800 0.01000 O3 0.49730 0.30220 0.34540 0.01120 O4 0.62330 0.11060 0.28800 0.01400 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 Ba 0.00937 0.00937 0.01120 -0.00020 0.00087 0.00087 Ca 0.00770 0.00770 0.01210 -0.00120 0.00000 0.00000 Si 0.00520 0.00470 0.00880 -0.00040 0.00040 0.00030 B 0.00220 0.00530 0.00550 0.00000 0.00100 0.00000 O1 0.00690 0.00690 0.00870 0.00180 0.00060 0.00060 O2 0.00810 0.01030 0.01140 0.00140 0.00150 0.00360 O3 0.01280 0.00930 0.01170 0.00310 -0.00190 -0.00140 O4 0.01460 0.01190 0.01540 0.00590 -0.00300 0.00100