data_global _chemical_name_mineral 'Schorlomite' loop_ _publ_author_name 'Chakhmouradian A R' 'McCammon C A' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 32 _journal_year 2005 _journal_page_first 277 _journal_page_last 289 _publ_section_title ; Schorlomite: a discussion of the crystal chemistry, formula, and inter-species boundaries Garnet Sample: Afrikanda, Kola Peninsula, Russia ; _database_code_amcsd 0008963 _chemical_formula_sum 'Ca2.899 Fe1.308 Na.023 Mn.02 Ti.959 Mg.156 Zr.08 Al.22 Nb.003 Si2.302 H.119 O12' _cell_length_a 12.1464 _cell_length_b 12.1464 _cell_length_c 12.1464 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1792.020 _exptl_crystal_density_diffrn 3.787 _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 0.12500 0.00000 0.25000 0.96630 0.01100 Fe2+X 0.12500 0.00000 0.25000 0.01930 0.01100 NaX 0.12500 0.00000 0.25000 0.00770 0.01100 MnX 0.12500 0.00000 0.25000 0.00670 0.01100 Ti4+Y 0.00000 0.00000 0.00000 0.47950 0.00740 Fe3+Y 0.00000 0.00000 0.00000 0.27800 0.00740 Fe2+Y 0.00000 0.00000 0.00000 0.09850 0.00740 MgY 0.00000 0.00000 0.00000 0.07800 0.00740 ZrY 0.00000 0.00000 0.00000 0.04000 0.00740 AlY 0.00000 0.00000 0.00000 0.02450 0.00740 NbY 0.00000 0.00000 0.00000 0.00150 0.00740 SiZ 0.37500 0.00000 0.25000 0.76730 0.00770 Fe3+Z 0.37500 0.00000 0.25000 0.16570 0.00770 AlZ 0.37500 0.00000 0.25000 0.05700 0.00770 HZ 0.37500 0.00000 0.25000 0.03970 0.00770 O 0.03730 0.04830 0.65348 1.00000 0.01220