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 0009941 _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 21 21 2' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2-x,1/2+y,-z' '1/2+x,1/2-y,-z' '-x,-y,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 0.10820 0.05357 0.50060 1.00000 0.01320 Ca2 0.11500 0.39195 0.48880 1.00000 0.01500 Ca3 0.05507 0.22526 0.49830 1.00000 0.01390 Ca4 0.27532 0.11121 0.51110 1.00000 0.01370 Ca5 0.26916 0.45062 0.47570 1.00000 0.01500 Ca6 0.21553 0.26589 0.52050 1.00000 0.01590 Ca7 0.44149 0.05279 0.52210 1.00000 0.01630 Ca8 0.45043 0.39740 0.51320 1.00000 0.01530 Ca9 0.40127 0.21271 0.49510 1.00000 0.01520 Co1 0.00000 0.00000 -0.00590 0.90000 0.01150 Zn1 0.00000 0.00000 -0.00590 0.10000 0.01150 Co2 0.00651 0.33616 0.00690 0.90000 0.01140 Zn2 0.00651 0.33616 0.00690 0.10000 0.01140 Co3 0.16332 0.16158 0.01000 0.90000 0.01170 Zn3 0.16332 0.16158 0.01000 0.10000 0.01170 Co4 0.33358 0.00207 0.01050 0.90000 0.01270 Zn4 0.33358 0.00207 0.01050 0.10000 0.01270 Co5 0.33476 0.33043 0.00490 0.90000 0.01260 Zn5 0.33476 0.33043 0.00490 0.10000 0.01260 Si1 0.04227 0.12069 -0.07250 1.00000 0.01200 Si2 0.04896 0.45591 -0.08220 1.00000 0.01240 Si3 0.12568 0.28568 0.06800 1.00000 0.01140 Si4 0.21245 0.04163 0.07370 1.00000 0.01150 Si5 0.21494 0.38200 0.04540 1.00000 0.01130 Si6 0.28315 0.20981 -0.04270 1.00000 0.01160 Si7 0.38118 0.12307 -0.05310 1.00000 0.01200 Si8 0.38259 0.45151 -0.05190 1.00000 0.01100 Si9 0.45545 0.28014 0.05850 1.00000 0.01320 O1 -0.00770 0.16500 0.82110 1.00000 0.01620 O2 0.17400 -0.01450 0.17690 1.00000 0.01570 O3 0.17880 0.32660 0.16900 1.00000 0.01600 O4 0.33880 0.17530 0.83480 1.00000 0.01810 O5 0.50000 0.00000 0.20100 1.00000 0.01500 O6 0.04300 0.11910 0.24100 1.00000 0.02100 O7 0.05050 0.45770 0.23600 1.00000 0.01540 O8 0.12350 0.28260 0.75300 1.00000 0.02100 O9 0.21600 0.04300 0.75170 1.00000 0.01370 O10 0.20940 0.38380 0.72480 1.00000 0.01400 O11 0.27750 0.20350 0.27340 1.00000 0.01580 O12 0.38540 0.12230 0.26340 1.00000 0.01480 O13 0.38680 0.45870 0.26230 1.00000 0.01550 O14 0.46110 0.27560 0.74650 1.00000 0.02190 O15 0.02460 0.06270 0.76970 1.00000 0.01680 O16 0.09880 0.14300 0.77930 1.00000 0.01750 O17 0.03340 0.39640 0.77070 1.00000 0.01570 O18 0.10470 0.47890 0.76390 1.00000 0.01530 O19 0.13840 0.22620 0.22290 1.00000 0.01700 O20 0.07080 0.31190 0.22030 1.00000 0.01300 O21 0.18310 0.09540 0.23150 1.00000 0.01670 O22 0.27200 0.02920 0.23110 1.00000 0.01420 O23 0.18610 0.43590 0.20580 1.00000 0.01290 O24 0.27830 0.37780 0.17140 1.00000 0.01850 O25 0.28740 0.27250 0.82900 1.00000 0.01550 O26 0.23110 0.18030 0.79810 1.00000 0.01620 O27 0.35580 0.06730 0.79310 1.00000 0.01240 O28 0.44040 0.13690 0.78940 1.00000 0.01370 O29 0.38000 0.38850 0.82420 1.00000 0.01600 O30 0.43450 0.48180 0.78330 1.00000 0.01620 O31 0.48370 0.22680 0.22580 1.00000 0.01240 O32 0.39220 0.28480 0.17530 1.00000 0.01850 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 0.01390 0.01200 0.01360 0.00060 0.00070 -0.00180 Ca2 0.01210 0.01480 0.01800 0.00070 0.00140 -0.00060 Ca3 0.01410 0.01300 0.01460 -0.00210 0.00060 0.00210 Ca4 0.01380 0.01150 0.01580 -0.00120 0.00020 -0.00020 Ca5 0.01720 0.01050 0.01710 -0.00280 0.00030 -0.00140 Ca6 0.01450 0.01800 0.01510 0.00290 -0.00010 0.00140 Ca7 0.01780 0.01330 0.01770 0.00280 -0.00090 0.00010 Ca8 0.01500 0.01700 0.01380 0.00350 0.00300 -0.00230 Ca9 0.01680 0.01050 0.01830 -0.00250 0.00030 0.00070 Co1 0.01280 0.00890 0.01280 -0.00110 0.00000 0.00000 Zn1 0.01280 0.00890 0.01280 -0.00110 0.00000 0.00000 Co2 0.01140 0.00920 0.01360 0.00070 -0.00100 0.00090 Zn2 0.01140 0.00920 0.01360 0.00070 -0.00100 0.00090 Co3 0.01110 0.00980 0.01420 -0.00050 0.00050 -0.00130 Zn3 0.01110 0.00980 0.01420 -0.00050 0.00050 -0.00130 Co4 0.01140 0.00920 0.01730 0.00070 0.00020 -0.00010 Zn4 0.01140 0.00920 0.01730 0.00070 0.00020 -0.00010 Co5 0.01070 0.00930 0.01780 0.00060 -0.00080 0.00140 Zn5 0.01070 0.00930 0.01780 0.00060 -0.00080 0.00140 Si1 0.01070 0.00970 0.01570 -0.00120 -0.00020 -0.00150 Si2 0.01230 0.01130 0.01350 0.00030 -0.00030 0.00030 Si3 0.00870 0.01220 0.01330 -0.00170 0.00040 -0.00050 Si4 0.01020 0.01280 0.01140 -0.00070 0.00240 0.00050 Si5 0.00800 0.01040 0.01540 -0.00120 -0.00150 -0.00060 Si6 0.00930 0.01400 0.01160 -0.00070 -0.00040 0.00280 Si7 0.01010 0.01130 0.01470 0.00120 -0.00040 0.00140 Si8 0.00870 0.01280 0.01160 0.00070 -0.00100 -0.00060 Si9 0.01010 0.01020 0.01940 -0.00190 -0.00090 0.00060