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