#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (jue 25 de abr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/25/9002532.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_9002532
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: P = 8.6 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              147
_journal_page_last               158
_journal_volume                  86
_journal_year                    2001
_chemical_formula_sum            'Ca3 H3.8 Mn2 O12 Si1.941'
_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                   12.1577
_cell_length_b                   12.1577
_cell_length_c                   11.6919
_cell_formula_units_Z            8
_cell_volume                     1728.176
_database_code_amcsd             0002621
_diffrn_ambient_pressure         8.6e+06
_exptl_crystal_density_diffrn    3.693
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_original_formula_sum        'Mn2 Ca3 Si1.941 O12 H3.8'
_cod_database_code               9002532
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_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 0.00996 0.01116 0.01136 0.00135 -0.00108 0.00065
Ca1 0.01116 0.01288 0.01316 0.00000 0.00000 0.00065
Ca2 0.01288 0.01288 0.01198 -0.00674 0.00000 0.00000
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 1.00000 ?
Ca1 0.36427 0.00000 0.25000 1.00000 ?
Ca2 0.00000 0.25000 0.12500 1.00000 ?
Si1 0.11789 0.00000 0.25000 0.94700 0.00937
O1 0.29942 0.71776 0.09575 1.00000 0.01153
O2 0.15909 0.55218 0.05617 1.00000 0.01089
O3 0.44546 0.35596 0.02735 1.00000 0.00963
Si2 0.50000 0.25000 0.12500 0.04700 0.01013
H3 0.43300 0.35400 0.08000 0.95000 0.06333
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002621
