data_global _chemical_name_mineral 'Clinokurchatovite' loop_ _publ_author_name 'Yakubovich O V' 'Yamnova N A' 'Shchedrin B M' 'Simonov M A' 'Belov N V' _journal_name_full 'Soviet Physics Doklady' _journal_volume 21 _journal_year 1976 _journal_page_first 294 _journal_page_last 295 _publ_section_title ; Crystal structure of magnesium kurchatovite CaMg[B2O5] ; _database_code_amcsd 0015602 _chemical_compound_source 'Siberia, Russia' _chemical_formula_sum 'Ca Mg B2 O5' _cell_length_a 12.331 _cell_length_b 5.489 _cell_length_c 11.092 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 78.42 _cell_volume 735.479 _exptl_crystal_density_diffrn 2.998 _symmetry_space_group_name_H-M 'P 1 1 21/b' 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 _atom_site_U_iso_or_equiv Ca1 0.58990 0.34310 0.37290 0.00735 Ca2 0.09290 0.36790 0.38160 0.00773 Mg1 0.26290 0.24750 0.12780 0.00291 Mg2 0.76430 0.24590 0.12780 0.00380 B1 0.82710 0.21010 0.38330 0.00798 B2 0.32560 0.20130 0.37520 0.00798 B3 -0.00920 0.37290 0.12370 0.00798 B4 0.48940 0.35210 0.11980 0.00823 O1 0.44240 0.10990 0.37160 0.00861 O2 0.94320 0.13080 0.39060 0.00823 O3 0.43050 0.18330 0.08240 0.00747 O4 0.09490 0.31870 0.16920 0.00963 O5 0.93320 0.19710 0.09410 0.00785 O6 0.77390 0.39920 0.45570 0.00735 O7 0.76860 0.09610 0.30030 0.00747 O8 0.28130 0.39360 0.30160 0.00735 O9 0.26020 0.09610 0.45030 0.00697 O10 0.59540 0.28730 0.15850 0.00925 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 0.00843 0.00790 0.00605 -0.00138 0.00048 -0.00063 Ca2 0.00769 0.00813 0.00642 -0.00007 0.00054 0.00085 Mg1 0.00347 0.00243 0.00256 -0.00010 -0.00014 0.00018 Mg2 0.00473 0.00299 0.00362 -0.00043 0.00014 -0.00051 B1 0.01175 0.00530 0.00735 -0.00115 0.00156 0.00190 B2 0.01028 0.00596 0.00804 -0.00168 -0.00041 -0.00142 B3 0.00976 0.00746 0.00679 -0.00059 0.00054 0.00115 B4 0.00784 0.00943 0.00686 -0.00168 0.00054 0.00030 O1 0.00643 0.00625 0.01215 -0.00079 0.00061 0.00169 O2 0.00724 0.00637 0.01247 -0.00049 -0.00027 -0.00163 O3 0.00732 0.00669 0.00792 -0.00066 -0.00034 -0.00154 O4 0.00717 0.01195 0.00785 0.00010 -0.00109 -0.00109 O5 0.00961 0.00693 0.00723 -0.00145 0.00034 -0.00163 O6 0.00835 0.00604 0.00723 0.00043 -0.00048 0.00076 O7 0.00806 0.00688 0.00729 -0.00158 -0.00088 0.00057 O8 0.00946 0.00507 0.00729 -0.00033 -0.00129 0.00048 O9 0.00776 0.00620 0.00754 -0.00125 0.00156 -0.00027 O10 0.00724 0.01153 0.00773 -0.00013 -0.00068 -0.00073