data_global _amcsd_formula_title 'Ca2Co.9Zn.1Si2O7' loop_ _publ_author_name 'Jia Z H' 'Schaper A K' 'Massa W' 'Treutmann W' 'Rager H' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 62 _journal_year 2006 _journal_page_first 547 _journal_page_last 555 _publ_section_title ; Structure and phase transitions in Ca2CoSi2O7-Ca2ZnSi2O7 solid-solution crystals ; _database_code_amcsd 0009940 _chemical_formula_sum 'Ca2 (Co.9 Zn.1) Si2 O7' _cell_length_a 23.5180 _cell_length_b 23.5180 _cell_length_c 5.0263 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2780.028 _exptl_crystal_density_diffrn 3.310 _symmetry_space_group_name_H-M 'P -4' loop_ _space_group_symop_operation_xyz 'x,y,z' 'y,-x,-z' '-x,-y,z' '-y,x,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Ca1 0.11459 0.39725 0.52750 1.00000 0.02990 Ca2 0.11046 0.05725 0.49850 1.00000 0.02140 Ca3 0.45227 0.06563 0.49160 1.00000 0.02810 Ca4 0.78025 0.06078 0.51280 1.00000 0.03610 Ca5 0.43341 0.38085 0.51810 1.00000 0.01040 Ca6 -0.22187 0.38985 0.50640 1.00000 0.01850 Ca7 0.11870 0.73067 0.51790 1.00000 0.02560 Ca8 -0.56018 0.71942 0.49420 1.00000 0.01250 Ca9 -0.22220 0.72146 0.50020 1.00000 0.02020 Co1 0.00000 0.00000 0.00000 0.90000 0.02930 Zn1 0.00000 0.00000 0.00000 0.10000 0.02930 Co2 0.33662 0.00264 -0.00090 0.90000 0.01940 Zn2 0.33662 0.00264 -0.00090 0.10000 0.01940 Co3 0.32869 0.33019 0.00390 0.90000 0.01480 Zn3 0.32869 0.33019 0.00390 0.10000 0.01480 Co4 0.16388 0.16851 -0.01220 0.90000 0.01530 Zn4 0.16388 0.16851 -0.01220 0.10000 0.01530 Co5 0.49935 0.17160 -0.00290 0.90000 0.01800 Zn5 0.49935 0.17160 -0.00290 0.10000 0.01800 Co6 0.50000 0.50000 0.00000 0.90000 0.01670 Zn6 0.50000 0.50000 0.00000 0.10000 0.01670 Si1 0.04924 0.45692 0.95200 1.00000 0.01250 Si2 0.04350 0.12221 0.93460 1.00000 0.01980 Si3 -0.05094 0.21362 0.95880 1.00000 0.01970 Si4 0.38240 0.12210 0.93210 1.00000 0.02470 Si5 -0.28617 0.78817 0.92630 1.00000 0.01260 Si6 0.71235 0.11521 0.93800 1.00000 0.01660 Si7 0.62263 0.21080 0.92350 1.00000 0.01830 Si8 0.37917 0.44871 0.95480 1.00000 0.01480 Si9 0.29357 0.54833 0.93330 1.00000 0.01520 O1 0.00000 0.50000 0.84000 1.00000 0.03900 O2 0.05380 0.46000 0.28100 1.00000 0.02600 O3 0.04040 0.39340 0.83100 1.00000 0.04800 O4 0.10600 0.47750 0.79870 1.00000 0.01830 O5 0.00280 0.17510 0.83000 1.00000 0.06100 O7 0.66390 0.15860 0.81770 1.00000 0.02060 O8 0.34660 0.50630 0.83420 1.00000 0.00570 O6 0.32890 0.16000 0.80800 1.00000 0.01720 O24 0.56050 0.19770 0.76410 1.00000 0.01760 O18 -0.28580 0.78710 0.24500 1.00000 0.01910 O26 0.62170 0.21160 0.23000 1.00000 0.03500 O21 0.71240 0.12200 0.26300 1.00000 0.04300 O31 0.29190 0.55280 0.24790 1.00000 0.01180 O27 0.37180 0.44410 0.26320 1.00000 0.01060 O32 0.30490 0.60650 0.78370 1.00000 0.01420 O20 -0.30720 0.73230 0.78300 1.00000 0.01750 O15 0.43940 0.14950 0.77040 1.00000 0.01830 O30 0.23810 0.51990 0.78290 1.00000 0.00940 O25 0.64840 0.26390 0.77600 1.00000 0.01960 O13 -0.05160 0.21200 0.26600 1.00000 0.02900 O19 -0.22630 0.80760 0.76430 1.00000 0.01660 O11 0.04570 0.12160 0.25300 1.00000 0.01780 O17 0.38850 0.12750 0.24680 1.00000 0.02250 O12 -0.10350 0.18490 0.78300 1.00000 0.01940 O29 0.34760 0.39640 0.78920 1.00000 0.01380 O10 0.10170 0.14010 0.76400 1.00000 0.02080 O28 0.44250 0.45210 0.82800 1.00000 0.00890 O16 0.37820 0.06090 0.80980 1.00000 0.02380 O22 0.76750 0.14460 0.78700 1.00000 0.03600 O9 0.01970 0.06920 0.78400 1.00000 0.03900 O23 0.70990 0.05460 0.83100 1.00000 0.03400 O14 -0.04340 0.27650 0.81300 1.00000 0.03300 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 0.03380 0.03970 0.01620 0.01920 0.00450 0.00070 Ca2 0.02400 0.02180 0.01830 0.00680 -0.00110 -0.00350 Ca3 0.02330 0.03130 0.02980 0.00990 0.00840 0.01630 Ca4 0.03560 0.04600 0.02670 0.01940 0.00820 0.01700 Ca5 0.00860 0.00290 0.01980 -0.00510 0.00490 -0.00110 Ca6 0.00910 0.01890 0.02770 -0.00060 0.00580 0.00530 Ca7 0.02160 0.03780 0.01740 0.00800 -0.00660 -0.00900 Ca8 0.00930 0.00950 0.01870 -0.00660 -0.00160 -0.00080 Ca9 0.02310 0.01470 0.02260 0.00730 0.00470 -0.00260 Co1 0.04160 0.04160 0.00470 0.00000 0.00000 0.00000 Zn1 0.04160 0.04160 0.00470 0.00000 0.00000 0.00000 Co2 0.02580 0.00850 0.02370 0.00210 -0.00100 -0.00150 Zn2 0.02580 0.00850 0.02370 0.00210 -0.00100 -0.00150 Co3 0.01310 0.01230 0.01900 -0.00110 -0.00280 0.00050 Zn3 0.01310 0.01230 0.01900 -0.00110 -0.00280 0.00050 Co4 0.01640 0.01360 0.01600 -0.00080 -0.00210 0.00170 Zn4 0.01640 0.01360 0.01600 -0.00080 -0.00210 0.00170 Co5 0.01800 0.00530 0.03060 0.00260 0.00800 0.00220 Zn5 0.01800 0.00530 0.03060 0.00260 0.00800 0.00220 Co6 0.01500 0.01500 0.02020 0.00000 0.00000 0.00000 Zn6 0.01500 0.01500 0.02020 0.00000 0.00000 0.00000 Si1 0.01210 0.01230 0.01300 -0.00070 -0.00180 -0.00530 Si2 0.01400 0.02420 0.02100 0.00420 -0.00590 -0.00470 Si3 0.02010 0.01950 0.01900 0.00290 0.00560 0.00390 Si4 0.02240 0.02200 0.03000 0.00650 0.00510 -0.00190 Si5 0.01120 0.00520 0.02140 -0.00400 0.00120 0.00200 Si6 0.01680 0.01570 0.01730 0.00100 0.00250 0.00510 Si7 0.01670 0.02270 0.01540 0.00120 0.00020 -0.00160 Si8 0.01070 0.01200 0.02200 0.00150 -0.00060 0.00010 Si9 0.00920 0.01480 0.02150 -0.00210 0.00020 0.00280