data_global _chemical_name_mineral 'Kurchatovite' 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 0006973 _chemical_compound_source 'Solongo, Siberia' _chemical_formula_sum 'Ca Mg B2 O5' _cell_length_a 36.34 _cell_length_b 11.135 _cell_length_c 5.499 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2225.148 _exptl_crystal_density_diffrn 2.973 _symmetry_space_group_name_H-M 'P b c a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '1/2-x,1/2+y,z' '1/2+x,1/2-y,-z' '1/2+x,y,1/2-z' '1/2-x,-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 0.02961 0.87294 0.11592 0.01153 Ca2 0.13593 0.11800 0.68468 0.01178 Ca3 0.19752 0.88076 0.87266 0.01229 Mg1 0.07920 0.12820 0.13950 0.01051 Mg2 0.08800 0.87170 0.63530 0.01064 Mg3 0.24560 0.13090 -0.09410 0.01013 B1 0.05830 0.12440 0.62270 0.01089 B2 0.10840 0.88450 0.14190 0.01077 B3 0.22380 0.11640 0.40630 0.01051 B4 0.00380 0.11980 0.34880 0.01064 B5 0.16340 0.87700 0.40400 0.01051 B6 0.16970 0.12300 0.14290 0.00988 O1 0.07300 0.19810 0.79330 0.01127 O2 0.08930 0.80460 0.28170 0.01140 O3 0.24220 0.19580 0.26240 0.01153 O4 0.08010 0.05000 0.48820 0.01191 O5 0.09090 -0.04420 -0.02290 0.01241 O6 0.24190 0.04530 0.56760 0.01241 O7 0.01960 0.12730 0.58410 0.01279 O8 0.14680 0.89260 0.17100 0.01305 O9 0.18520 0.10900 0.37910 0.01254 O10 0.02320 0.08220 0.15220 0.01191 O11 0.14470 -0.09580 0.61030 0.01191 O12 0.18910 0.09060 -0.05780 0.01178 O13 0.03160 0.84150 0.66820 0.01406 O14 0.13510 0.16940 0.13070 0.01381 O15 0.19820 0.83280 0.40360 0.01431 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 0.00960 0.01200 0.01300 0.00070 0.00060 0.00040 Ca2 0.00880 0.01290 0.01380 0.00060 -0.00070 -0.00100 Ca3 0.00930 0.01200 0.01570 0.00070 -0.00040 -0.00100 Mg1 0.00870 0.01280 0.01000 -0.00040 0.00020 0.00030 Mg2 0.00870 0.01290 0.01020 -0.00020 0.00010 0.00010 Mg3 0.00890 0.01120 0.01030 -0.00030 0.00030 -0.00050 B1 0.01060 0.01030 0.01180 -0.00020 0.00020 0.00220 B2 0.01040 0.01180 0.00990 0.00120 -0.00030 -0.00110 B3 0.01040 0.01080 0.01040 0.00080 -0.00010 -0.00280 B4 0.00820 0.01100 0.01270 -0.00090 -0.00040 0.00010 B5 0.00990 0.01060 0.01110 -0.00150 0.00030 0.00060 B6 0.00970 0.00890 0.01100 -0.00060 0.00020 0.00030 O1 0.01190 0.01160 0.01040 -0.00070 -0.00120 -0.00020 O2 0.01020 0.01230 0.01180 -0.00120 0.00020 -0.00020 O3 0.01040 0.01260 0.01180 -0.00110 0.00040 0.00030 O4 0.01100 0.01310 0.01180 0.00160 -0.00060 0.00040 O5 0.01230 0.01380 0.01130 0.00150 -0.00130 -0.00040 O6 0.01180 0.01350 0.01180 0.00170 -0.00140 -0.00080 O7 0.00910 0.01930 0.01010 0.00020 0.00020 -0.00120 O8 0.00890 0.02050 0.00990 -0.00220 -0.00090 0.00170 O9 0.00780 0.01890 0.01090 -0.00050 -0.00020 0.00210 O10 0.00990 0.01480 0.01110 -0.00020 0.00070 -0.00080 O11 0.01070 0.01450 0.01060 0.00060 0.00090 -0.00090 O12 0.00880 0.01410 0.01230 0.00030 0.00050 -0.00190 O13 0.00760 0.01930 0.01540 0.00100 -0.00040 -0.00080 O14 0.00810 0.01780 0.01540 0.00110 0.00020 -0.00080 O15 0.00820 0.01570 0.01910 0.00110 -0.00050 -0.00230