data_global _chemical_name_mineral 'Calzirtite' loop_ _publ_author_name 'Callegari A' 'Mazzi F' 'Ungaretti P' _journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte' _journal_volume 1997 _journal_year 1997 _journal_page_first 467 _journal_page_last 480 _publ_section_title ; The crystal structure of orthorhombic calzirtite from Val Malenco (Italy) Note: crystal n.2 ; _database_code_amcsd 0019378 _chemical_compound_source 'Rocca Castellaccio, Val Malenco, Sondrio, Italy' _chemical_formula_sum 'Zr5 Ti2 Ca2 O16' _cell_length_a 15.207 _cell_length_b 15.207 _cell_length_c 10.114 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2338.891 _exptl_crystal_density_diffrn 5.044 _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 ZrM1 0.01370 0.26280 0.12550 0.00920 TiM2a 0.17130 0.42100 0.12690 0.00660 TiM2c 0.66450 -0.08490 0.62340 0.00620 CaM3a 0.33200 0.58130 0.12670 0.00830 CaM3c 0.83250 0.08300 0.62370 0.00810 Zrm4a 0.16330 0.26760 0.36350 0.00600 ZrM4b -0.01680 -0.08710 0.61270 0.00610 ZrM4c 0.66050 0.76810 0.85750 0.00580 ZrM4d 0.48170 0.41050 0.10860 0.00610 O1a 0.28740 -0.00050 0.25210 0.01400 O1b 0.24950 0.03740 0.50050 0.00900 O2a 0.56990 -0.00140 0.24980 0.00900 O2b 0.25090 0.31970 0.50250 0.00900 O3a 0.24420 0.32770 0.20860 0.00800 O3b -0.07830 -0.00780 0.45410 0.01000 O3c 0.74320 0.82740 0.70260 0.00900 O3d 0.42200 0.49370 -0.04480 0.01100 O4a 0.11100 0.33160 0.00330 0.01100 O4b -0.08200 0.86170 0.25020 0.00900 O4c 0.61610 0.83460 0.49350 0.01500 O4d 0.41700 0.36790 0.74860 0.01200 O5a 0.06720 0.32970 0.49570 0.00900 O5b -0.08120 0.81560 0.74180 0.01100 O5c 0.56540 0.82860 -0.00730 0.00900 O5d 0.42140 0.31440 0.24560 0.00900