data_global _chemical_name_mineral 'Majorite' loop_ _publ_author_name 'Nakatsuka A' 'Yoshiasa A' 'Yamanaka T' 'Ito E' _journal_name_full 'American Mineralogist' _journal_volume 84 _journal_year 1999 _journal_page_first 199 _journal_page_last 202 _publ_section_title ; Structure refinement of birefringent Cr-bearing majorite Mg3(Mg.34Si.34Al.18Cr.14)2Si3O12 ; _database_code_amcsd 0002087 _chemical_formula_sum 'Si4.68 Mg3.68 Al.36 Cr.28 O12' _cell_length_a 11.512 _cell_length_b 11.512 _cell_length_c 11.515 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1526.038 _exptl_crystal_density_diffrn 3.805 _symmetry_space_group_name_H-M 'I 41/a' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '1/4+y,3/4-x,1/4-z' '3/4+y,1/4-x,3/4-z' '1/4-y,3/4+x,1/4+z' '3/4-y,1/4+x,3/4+z' '1/2+x,y,1/2-z' '+x,1/2+y,-z' '1/2-x,-y,1/2+z' '-x,1/2-y,+z' '1/4-y,1/4+x,3/4-z' '3/4-y,3/4+x,1/4-z' '1/4+y,1/4-x,3/4+z' '3/4+y,3/4-x,1/4+z' '-x,-y,-z' '1/2-x,1/2-y,1/2-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si1 0.50000 0.25000 0.37500 1.00000 Si2 0.50000 0.25000 0.87500 1.00000 Si3 -0.37490 0.00010 0.74970 1.00000 MgX1 0.12500 -0.00030 0.24970 1.00000 MgX2 0.00000 0.25000 0.62460 1.00000 MgY1 0.50000 0.00000 0.50000 0.34000 SiY1 0.50000 0.00000 0.50000 0.34000 AlY1 0.50000 0.00000 0.50000 0.18000 CrY1 0.50000 0.00000 0.50000 0.14000 MgY2 0.50000 0.00000 0.00000 0.34000 SiY2 0.50000 0.00000 0.00000 0.34000 AlY2 0.50000 0.00000 0.00000 0.18000 CrY2 0.50000 0.00000 0.00000 0.14000 O1 0.03310 0.05030 0.65470 1.00000 O2 0.03260 -0.05100 0.84540 1.00000 O3 0.21730 0.09550 0.80000 1.00000 O4 0.21720 -0.09610 0.70000 1.00000 O5 -0.05110 0.15460 0.46790 1.00000 O6 -0.09510 0.19890 0.78190 1.00000 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 Si1 0.00800 0.00800 0.00900 0.00000 0.00000 0.00000 Si2 0.00800 0.00800 0.00500 0.00000 0.00000 0.00000 Si3 0.00700 0.00900 0.00800 0.00100 0.00000 0.00000 MgX1 0.00600 0.02000 0.02400 0.00000 0.00300 0.01100 MgX2 0.01900 0.02300 0.00500 -0.01100 0.00000 0.00000 MgY1 0.00600 0.00400 0.00300 0.00100 -0.00100 0.00000 SiY1 0.00600 0.00400 0.00300 0.00100 -0.00100 0.00000 AlY1 0.00600 0.00400 0.00300 0.00100 -0.00100 0.00000 CrY1 0.00600 0.00400 0.00300 0.00100 -0.00100 0.00000 MgY2 0.00400 0.00500 0.00600 -0.00100 -0.00100 0.00300 SiY2 0.00400 0.00500 0.00600 -0.00100 -0.00100 0.00300 AlY2 0.00400 0.00500 0.00600 -0.00100 -0.00100 0.00300 CrY2 0.00400 0.00500 0.00600 -0.00100 -0.00100 0.00300 O1 0.00700 0.01400 0.00900 -0.00100 -0.00400 0.00600 O2 0.00600 0.01700 0.02100 -0.00300 0.00600 0.01200 O3 0.00600 0.01000 0.01900 -0.00200 0.00000 -0.00700 O4 0.00700 0.01300 0.01400 -0.00100 0.00200 -0.00100 O5 0.01600 0.01400 0.00800 -0.00700 0.00100 0.00300 O6 0.01400 0.01500 0.00600 -0.00200 -0.00100 0.00100