data_global _chemical_name_mineral 'Rengeite' loop_ _publ_author_name 'Miyawaki R' 'Matsubara S' 'Miyajima H' _journal_name_full 'Journal of Mineralogical and Petrological Sciences' _journal_volume 97 _journal_year 2002 _journal_page_first 7 _journal_page_last 12 _publ_section_title ; The crystal structure of rengeite, Sr4ZrTi4(Si2O7)2O8 Sample: P2_1/a refinement ; _database_code_amcsd 0013130 _chemical_compound_source 'Itoigawa, Niigata Prefecture, Japan' _chemical_formula_sum '(Sr3.842 Ce.158) Zr Ti3.7 Al.1 Fe.2 Si4 O22' _cell_length_a 13.9830 _cell_length_b 5.6722 _cell_length_c 11.9960 _cell_angle_alpha 90 _cell_angle_beta 114.215 _cell_angle_gamma 90 _cell_volume 867.739 _exptl_crystal_density_diffrn 4.230 _symmetry_space_group_name_H-M 'P 1 21/a 1' 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 Sr1 0.76860 0.00030 0.73673 0.94500 0.00926 Ce1 0.76860 0.00030 0.73673 0.05500 0.00926 Sr2 0.54661 0.50020 0.74201 0.97600 0.00972 Ce2 0.54661 0.50020 0.74201 0.02400 0.00972 Zr3 0.00000 0.50000 0.50000 1.00000 0.00608 Ti4 0.50000 0.74198 0.99980 0.95000 0.00820 Al4 0.50000 0.74198 0.99980 0.05000 0.00820 Ti5 0.27342 0.00000 0.00145 0.90000 0.00790 Fe5 0.27342 0.00000 0.00145 0.10000 0.00790 Si1 0.40775 0.99850 0.73610 1.00000 0.00750 Si2 0.83743 0.00070 0.45119 1.00000 0.00690 O1 0.06990 0.73830 0.17830 1.00000 0.00570 O2 0.06050 0.26550 0.18030 1.00000 0.00870 O3 0.20860 0.75400 0.88280 1.00000 0.01200 O4 0.21000 0.25300 0.88260 1.00000 0.00500 O5 0.38860 0.73600 0.41370 1.00000 0.00600 O6 0.38850 0.26700 0.41500 1.00000 0.01700 O7 0.09240 0.00100 0.99750 1.00000 0.00940 O8 0.40590 0.00100 0.00240 1.00000 0.00790 O9 0.47710 0.99200 0.65750 1.00000 0.01130 O10 0.28350 0.00500 0.65340 1.00000 0.01240 O11 0.14740 0.00000 0.41170 1.00000 0.01090 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 Sr1 0.00790 0.01020 0.00990 0.00260 0.03920 0.00150 Ce1 0.00790 0.01020 0.00990 0.00260 0.03920 0.00150 Sr2 0.00770 0.01200 0.00950 0.00250 0.03630 -0.00020 Ce2 0.00770 0.01200 0.00950 0.00250 0.03630 -0.00020 Zr3 0.00580 0.00550 0.00730 0.00100 0.00310 0.00150 Ti4 0.00970 0.00820 0.00600 -0.00520 0.00250 -0.00160 Al4 0.00970 0.00820 0.00600 -0.00520 0.00250 -0.00160 Ti5 0.00830 0.00690 0.00860 0.00030 0.00350 -0.00190 Fe5 0.00830 0.00690 0.00860 0.00030 0.00350 -0.00190 Si1 0.00620 0.00780 0.00930 0.00200 0.00400 0.00800 Si2 0.00570 0.00550 0.00900 0.00100 0.00220 -0.00300