data_global _chemical_name_mineral 'Clinokurchatovite' loop_ _publ_author_name 'Callegari A' 'Mazzi F' 'Tadini C' _journal_name_full 'European Journal of Mineralogy' _journal_volume 15 _journal_year 2003 _journal_page_first 277 _journal_page_last 282 _publ_section_title ; Modular aspects of the crystal structures of kurchatovite and clinokurchatovite ; _database_code_amcsd 0006974 _chemical_compound_source 'Sayak, Kazackhstan' _chemical_formula_sum 'Ca Mg B2 O5' _cell_length_a 12.329 _cell_length_b 11.146 _cell_length_c 5.519 _cell_angle_alpha 90 _cell_angle_beta 101.62 _cell_angle_gamma 90 _cell_volume 742.872 _exptl_crystal_density_diffrn 2.969 _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 _atom_site_U_iso_or_equiv Ca1 0.08978 0.87289 0.15611 0.00785 Ca2 0.40702 0.11837 0.86805 0.00811 Mg1 0.23730 0.12790 0.24780 0.00646 Mg2 0.26430 0.87210 0.75460 0.00646 B1 0.17390 0.12460 0.70140 0.00684 B2 0.32730 0.88350 0.28910 0.00697 B3 0.01050 0.11950 0.35310 0.00722 B4 0.49130 0.87570 0.62630 0.00684 O1 0.21790 0.19750 0.89260 0.00849 O2 0.26880 0.80450 0.40260 0.00785 O3 0.23920 0.04950 0.59690 0.00823 O4 0.27480 -0.04440 0.10150 0.00760 O5 0.05760 0.12780 0.60890 0.00925 O6 0.44310 0.88980 0.37070 0.00912 O7 0.06920 0.08210 0.18370 0.00773 O8 0.43370 -0.09360 0.80330 0.00773 O9 0.09560 0.84120 0.71420 0.00887 O10 0.40450 0.16940 0.31830 0.00912 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 0.00720 0.00720 0.00910 0.00080 0.00190 0.00060 Ca2 0.00670 0.00770 0.00950 0.00060 0.00060 -0.00110 Mg1 0.00630 0.00710 0.00610 -0.00020 0.00170 0.00000 Mg2 0.00590 0.00730 0.00640 -0.00020 0.00130 0.00010 B1 0.00600 0.00810 0.00640 -0.00040 0.00120 0.00160 B2 0.00710 0.00750 0.00610 0.00090 0.00120 -0.00160 B3 0.00580 0.00680 0.00920 -0.00010 0.00180 -0.00130 B4 0.00590 0.00690 0.00720 -0.00090 -0.00030 0.00070 O1 0.00890 0.00820 0.00810 -0.00160 0.00130 -0.00090 O2 0.00830 0.00820 0.00720 -0.00220 0.00190 0.00050 O3 0.00950 0.00850 0.00720 0.00110 0.00260 0.00010 O4 0.00830 0.00890 0.00540 0.00180 0.00060 0.00020 O5 0.00680 0.01420 0.00680 0.00050 0.00130 -0.00260 O6 0.00560 0.01590 0.00540 -0.00030 0.00000 0.00120 O7 0.00710 0.00900 0.00730 0.00060 0.00220 -0.00120 O8 0.00580 0.01080 0.00670 0.00070 0.00160 -0.00060 O9 0.00520 0.00910 0.01200 0.00130 0.00060 -0.00040 O10 0.00520 0.00910 0.01250 0.00070 0.00050 -0.00040