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#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/05/9000569.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_9000569
loop_
_publ_author_name
'Wan, C.'
'Ghose, S.'
'Gibbs, G. V.'
_publ_section_title
;
 Rosenhahnite, Ca3Si3O8(OH)2: crystal structure and the stereochemical
 configuration of the hydroxylated trisilicate group, [Si3O8(OH)2]
 Note: sample is from Mendocino County, California
;
_journal_name_full               'American Mineralogist'
_journal_page_first              503
_journal_page_last               512
_journal_volume                  62
_journal_year                    1977
_chemical_formula_sum            'Ca3 H2 O10 Si3'
_chemical_name_mineral           Rosenhahnite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.64
_cell_angle_beta                 94.84
_cell_angle_gamma                95.89
_cell_length_a                   6.955
_cell_length_b                   9.484
_cell_length_c                   6.812
_cell_formula_units_Z            2
_cell_volume                     420.226
_database_code_amcsd             0000580
_exptl_crystal_density_diffrn    2.896
_cod_original_formula_sum        'Ca3 Si3 O10 H2'
_cod_database_code               9000569
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca1 0.27993 0.34503 0.18405 ?
Ca2 0.09599 0.68010 0.24285 ?
Ca3 0.84648 0.00858 0.26704 ?
Si1 0.30412 0.04876 0.27718 ?
Si2 0.62432 0.66151 0.32901 ?
Si3 0.80203 0.37614 0.27028 ?
O1 0.19280 0.08740 0.09020 ?
O2 0.50030 0.96960 0.21310 ?
O3 0.15940 0.94800 0.36680 ?
O4 0.39380 0.21320 0.44710 ?
O5 0.76940 0.72540 0.19690 ?
O6 0.40850 0.59310 0.20710 ?
O7 0.72110 0.53300 0.41280 ?
O8 0.60820 0.29500 0.09110 ?
O9 0.85600 0.27160 0.40150 ?
O10 0.97480 0.41930 0.14750 ?
H1 0.52400 0.10100 -0.12200 0.03800
H2 0.60200 0.34200 -0.02000 0.01013
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000580
