data_global
_chemical_name_mineral 'Henritermierite'
loop_
_publ_author_name
'Armbruster T'
'Kohler T'
'Libowitzky E'
'Friedrich A'
'Miletich R'
'Kunz M'
'Medenbach O'
'Gutzmer J'
_journal_name_full 'American Mineralogist'
_journal_volume 86 
_journal_year 2001
_journal_page_first 147
_journal_page_last 158
_publ_section_title
;
 Structure, compressibility, hydrogen bonding, and dehydration of the tetragonal
 Mn3+ hydrogarnet, henritermierite
 Sample: T = 100 K
;
_database_code_amcsd 0002619
_chemical_formula_sum '(Mn1.934 Al.066) Ca3 Si2.044 O11.992 H3.8'
_cell_length_a 12.468
_cell_length_b 12.468
_cell_length_c 11.894
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1848.935
_exptl_crystal_density_diffrn      3.459
_symmetry_space_group_name_H-M 'I 41/a c d'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '1/4-y,3/4-x,3/4+z'
  '3/4-y,1/4-x,1/4+z'
  '1/4+y,3/4+x,3/4-z'
  '3/4+y,1/4+x,1/4-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,z'
  '+x,1/2-y,1/2+z'
  '1/2-x,y,-z'
  '-x,1/2+y,1/2-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,1/4+z'
  '3/4+y,3/4+x,3/4+z'
  '1/4-y,1/4-x,1/4-z'
  '3/4-y,3/4-x,3/4-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,1/2+z'
  '1/2-x,1/2+y,+z'
  'x,-y,1/2-z'
  '1/2+x,1/2-y,-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
_atom_site_U_iso_or_equiv
Mn1   0.00000   0.00000   0.00000   0.96700 ?
Al1   0.00000   0.00000   0.00000   0.03300 ?
Ca1   0.36177   0.00000   0.25000   1.00000 ?
Ca2   0.00000   0.25000   0.12500   1.00000 ?
Si1   0.11595   0.00000   0.25000   1.00000 ?
O1   0.29522   0.71857   0.09654   1.00000 ?
O2   0.15985   0.55463   0.05400   1.00000 ?
O3   0.44270   0.36010   0.02190   0.95400 ?
Si2   0.50000   0.25000   0.12500   0.04400   0.00507
H3   0.43200   0.35000   0.08300   0.95000   0.02660
O3a   0.45400   0.34700   0.03000   0.04400   0.01001
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
Mn1 0.00299 0.00320 0.00265 0.00041 -0.00043 -0.00043
Al1 0.00299 0.00320 0.00265 0.00041 -0.00043 -0.00043
Ca1 0.00340 0.00410 0.00420 0.00000 0.00000 -0.00074
Ca2 0.00454 0.00454 0.00430 -0.00110 0.00000 0.00000
Si1 0.00270 0.00370 0.00300 0.00000 0.00000 -0.00040
O1 0.00570 0.00450 0.00340 -0.00050 0.00020 -0.00080
O2 0.00470 0.00500 0.00490 -0.00110 0.00070 0.00080
O3 0.00580 0.00540 0.00520 -0.00060 0.00130 -0.00030