data_global _chemical_name_mineral 'Katoite' loop_ _publ_author_name 'Lager G A' 'Downs R T' 'Origlieri M J' 'Garoutte R' _journal_name_full 'American Mineralogist' _journal_volume 87 _journal_year 2002 _journal_page_first 642 _journal_page_last 647 _publ_section_title ; High-pressure single-crystal X-ray diffraction study of katoite hydrogarnet: Evidence for a phase transition from Ia-3d - I-43d symmetry at 5 GPa Sample: P = 7.78 GPa ; _database_code_amcsd 0002798 _chemical_formula_sum 'Ca3 Al2 Si3 (O12 H12)' _cell_length_a 12.1267 _cell_length_b 12.1267 _cell_length_c 12.1267 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1783.315 _exptl_crystal_density_diffrn 3.446 _symmetry_space_group_name_H-M 'I -4 3 d' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '1/2-z,x,-y' '-z,1/2+x,1/2-y' '1/2-y,z,-x' '-y,1/2+z,1/2-x' '1/2-x,y,-z' '-x,1/2+y,1/2-z' '1/4+x,3/4-z,1/4-y' '3/4+x,1/4-z,3/4-y' '1/4+z,3/4-y,1/4-x' '3/4+z,1/4-y,3/4-x' '1/4+y,3/4-x,1/4-z' '3/4+y,1/4-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' '-z,1/2-x,y' '1/2-z,-x,1/2+y' '-y,1/2-z,x' '1/2-y,-z,1/2+x' '-x,1/2-y,z' '1/2-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,1/4-z,1/4+y' '1/4-x,3/4-z,3/4+y' '3/4-z,1/4-y,1/4+x' '1/4-z,3/4-y,3/4+x' '3/4-y,1/4-x,1/4+z' '1/4-y,3/4-x,3/4+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' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca 0.13700 0.00000 0.25000 1.00000 Al 0.00320 0.00320 0.00320 1.00000 SiT1 0.37500 0.00000 0.25000 1.00000 SiT2 0.00000 0.25000 0.87500 1.00000 O-H1 0.03560 0.05280 0.63880 1.00000 O-H2 0.14760 0.97320 0.05380 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 Ca 0.01192 0.01043 0.01117 0.00000 0.00000 0.00298 Al 0.00946 0.00946 0.00946 -0.00074 -0.00074 -0.00074 O-H1 0.01564 0.01192 0.01043 -0.00521 0.00149 0.00149 O-H2 0.01266 0.02011 0.01415 0.00074 -0.00596 -0.00149