#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/25/9002531.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9002531
loop_
_publ_author_name
'Armbruster, T.'
'Kohler, T.'
'Libowitzky, E.'
'Friedrich, A.'
'Miletich, R.'
'Kunz, M.'
'Medenbach, O.'
'Gutzmer, J.'
_publ_section_title
;Structure, compressibility, hydrogen bonding, and dehydration of the
 tetragonal Mn3+ hydrogarnet, henritermierite Sample: T = 293 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              147
_journal_page_last               158
_journal_volume                  86
_journal_year                    2001
_chemical_formula_sum            'Al0.066 Ca3 H3.8 Mn1.934 O11.964 Si2.047'
_chemical_name_mineral           Henritermierite
_space_group_IT_number           142
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.489
_cell_length_b                   12.489
_cell_length_c                   11.909
_cell_formula_units_Z            8
_cell_volume                     1857.508
_database_code_amcsd             0002620
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    3.440
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_original_formula_sum        '(Mn1.934 Al.066) Ca3 Si2.047 O11.964 H3.8'
_cod_database_code               9002531
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 0.36180 0.00000 0.25000 1.00000 ?
Ca2 0.00000 0.25000 0.12500 1.00000 ?
Si1 0.11599 0.00000 0.25000 1.00000 ?
O1 0.29485 0.71842 0.09651 1.00000 ?
O2 0.15990 0.55480 0.05381 1.00000 ?
O3 0.44271 0.36023 0.02146 0.94700 ?
Si2 0.50000 0.25000 0.12500 0.04700 0.00760
H3 0.43300 0.35400 0.08000 0.95000 0.05826
O3a 0.45600 0.34600 0.03600 0.04400 0.01001
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002620
