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#$Date: 2024-05-06 08:39:41 +0100 (Mon, 06 May 2024) $
#$Revision: 291735 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/98/9009846.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_9009846
loop_
_publ_author_name
'Irran, E.'
'Tillmanns, E.'
'Hentschel, G.'
_publ_section_title
;Ternesite, Ca5(SiO4)2SO4, a new mineral from the Ettringer Bellerberg/Eifel,
 Germany Locality: Ettringer Bellerberg volcano, Eifel, Germany
;
_journal_name_full               'Mineralogy and Petrology'
_journal_page_first              121
_journal_page_last               132
_journal_paper_doi               10.1007/BF01163138
_journal_volume                  60
_journal_year                    1997
_chemical_compound_source
'Ettringer Bellerberg volcano, Eifel, Germany'
_chemical_formula_sum            'Ca5 O12 S Si2'
_chemical_name_mineral           Ternesite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.863
_cell_length_b                   15.387
_cell_length_c                   10.181
_cell_formula_units_Z            4
_cell_volume                     1075.124
_database_code_amcsd             0014638
_exptl_crystal_density_diffrn    2.969
_cod_original_formula_sum        'Ca5 Si2 S O12'
_cod_database_code               9009846
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+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 0.05020 0.25000 0.19110 0.02406
Ca2 0.14230 -0.09660 0.15880 0.02470
Ca3 0.36220 0.08610 0.06570 0.02343
Si 0.34570 0.07470 0.36590 0.02128
S 0.01710 0.25000 0.58850 0.02748
O1 0.23300 0.25000 0.60280 0.04066
O2 -0.04300 0.25000 0.45190 0.02824
O3 -0.06200 0.17170 0.65040 0.04040
O4 0.38610 -0.00950 0.26990 0.02444
O5 0.18050 0.05110 0.47510 0.02242
O6 0.28830 0.15420 0.26780 0.02432
O7 0.53190 0.10920 0.45370 0.02698
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014638