data_global _chemical_name_mineral 'Andradite' loop_ _publ_author_name 'Armbruster T' 'Birrer J' 'Libowitzky E' 'Beran A' _journal_name_full 'European Journal of Mineralogy' _journal_volume 10 _journal_year 1998 _journal_page_first 907 _journal_page_last 921 _publ_section_title ; Crystal chemistry of Ti-bearing andradites Note: sample NZALA ; _database_code_amcsd 0006756 _chemical_compound_source 'N'Zala, Atlas mountains, Morocco' _chemical_formula_sum 'Ca2.895 Mn.024 Na.018 Mg.104 Al.224 Ti.703 Fe1.288 Si2.744 O12' _cell_length_a 12.105 _cell_length_b 12.105 _cell_length_c 12.105 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1773.758 _exptl_crystal_density_diffrn 3.752 _symmetry_space_group_name_H-M 'I a -3 d' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' 'z,1/2-x,1/2+y' '1/2+z,-x,+y' '-y,1/2+z,1/2-x' '1/2-y,+z,-x' 'x,1/2-y,1/2+z' '1/2+x,-y,+z' '-z,1/2+x,1/2-y' '1/2-z,+x,-y' 'y,1/2-z,1/2+x' '1/2+y,-z,+x' '-x,1/2+y,1/2-z' '1/2-x,+y,-z' '3/4+x,1/4-z,3/4-y' '1/4+x,3/4-z,1/4-y' '3/4-z,1/4+y,3/4+x' '1/4-z,3/4+y,1/4+x' '3/4+y,1/4-x,3/4-z' '1/4+y,3/4-x,1/4-z' '3/4-x,1/4+z,3/4+y' '1/4-x,3/4+z,1/4+y' '3/4+z,1/4-y,3/4-x' '1/4+z,3/4-y,1/4-x' '3/4-y,1/4+x,3/4+z' '1/4-y,3/4+x,1/4+z' '1/4+x,1/4+z,1/4+y' '3/4+x,3/4+z,3/4+y' '1/4-z,1/4-y,1/4-x' '3/4-z,3/4-y,3/4-x' '1/4+y,1/4+x,1/4+z' '3/4+y,3/4+x,3/4+z' '1/4-x,1/4-z,1/4-y' '3/4-x,3/4-z,3/4-y' '1/4+z,1/4+y,1/4+x' '3/4+z,3/4+y,3/4+x' '1/4-y,1/4-x,1/4-z' '3/4-y,3/4-x,3/4-z' '1/2+z,x,1/2-y' '+z,1/2+x,-y' '1/2-y,-z,1/2+x' '-y,1/2-z,+x' '1/2+x,y,1/2-z' '+x,1/2+y,-z' '1/2-z,-x,1/2+y' '-z,1/2-x,+y' '1/2+y,z,1/2-x' '+y,1/2+z,-x' '1/2-x,-y,1/2+z' '-x,1/2-y,+z' '1/2-z,1/2+x,y' '-z,+x,1/2+y' '1/2+y,1/2-z,-x' '+y,-z,1/2-x' '1/2-x,1/2+y,z' '-x,+y,1/2+z' '1/2+z,1/2-x,-y' '+z,-x,1/2-y' '1/2-y,1/2+z,x' '-y,+z,1/2+x' '1/2+x,1/2-y,-z' '+x,-y,1/2-z' '3/4-x,3/4+z,1/4-y' '1/4-x,1/4+z,3/4-y' '3/4+z,3/4-y,1/4+x' '1/4+z,1/4-y,3/4+x' '3/4-y,3/4+x,1/4-z' '1/4-y,1/4+x,3/4-z' '3/4+x,3/4-z,1/4+y' '1/4+x,1/4-z,3/4+y' '3/4-z,3/4+y,1/4-x' '1/4-z,1/4+y,3/4-x' '3/4+y,3/4-x,1/4+z' '1/4+y,1/4-x,3/4+z' '1/4-x,3/4-z,3/4+y' '3/4-x,1/4-z,1/4+y' '1/4+z,3/4+y,3/4-x' '3/4+z,1/4+y,1/4-x' '1/4-y,3/4-x,3/4+z' '3/4-y,1/4-x,1/4+z' '1/4+x,3/4+z,3/4-y' '3/4+x,1/4+z,1/4-y' '1/4-z,3/4-y,3/4+x' '3/4-z,1/4-y,1/4+x' '1/4+y,3/4+x,3/4-z' '3/4+y,1/4+x,1/4-z' '-z,-x,-y' '1/2-z,1/2-x,1/2-y' 'y,z,x' '1/2+y,1/2+z,1/2+x' '-x,-y,-z' '1/2-x,1/2-y,1/2-z' 'z,x,y' '1/2+z,1/2+x,1/2+y' '-y,-z,-x' '1/2-y,1/2-z,1/2-x' 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 CaX 0.00000 0.25000 0.12500 0.96500 0.00765 MnX 0.00000 0.25000 0.12500 0.00800 0.00765 NaX 0.00000 0.25000 0.12500 0.00600 0.00765 MgX 0.00000 0.25000 0.12500 0.02100 0.00765 MgY 0.00000 0.00000 0.00000 0.02050 0.00577 AlY 0.00000 0.00000 0.00000 0.11200 0.00577 TiY 0.00000 0.00000 0.00000 0.29700 0.00577 FeY 0.00000 0.00000 0.00000 0.57050 0.00577 SiZ 0.37500 0.00000 0.25000 0.91470 0.00580 TiZ 0.37500 0.00000 0.25000 0.03630 0.00580 FeZ 0.37500 0.00000 0.25000 0.04900 0.00580 O 0.03859 0.04828 0.65440 1.00000 0.00900 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 CaX 0.00880 0.00880 0.00540 0.00230 0.00000 0.00000 MnX 0.00880 0.00880 0.00540 0.00230 0.00000 0.00000 NaX 0.00880 0.00880 0.00540 0.00230 0.00000 0.00000 MgX 0.00880 0.00880 0.00540 0.00230 0.00000 0.00000 MgY 0.00577 0.00577 0.00577 0.00027 0.00027 0.00027 AlY 0.00577 0.00577 0.00577 0.00027 0.00027 0.00027 TiY 0.00577 0.00577 0.00577 0.00027 0.00027 0.00027 FeY 0.00577 0.00577 0.00577 0.00027 0.00027 0.00027 SiZ 0.00530 0.00610 0.00610 0.00000 0.00000 0.00000 TiZ 0.00530 0.00610 0.00610 0.00000 0.00000 0.00000 FeZ 0.00530 0.00610 0.00610 0.00000 0.00000 0.00000 O 0.01080 0.00850 0.00770 -0.00070 0.00150 -0.00050