#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/12/9011220.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_9011220
loop_
_publ_author_name
'Dent Glasser, L. S.'
'Lee, C. K.'
_publ_section_title
;The structure of jasmundite, Ca22(SiO4)8O4S2 Locality: Ettringer Feld lava
 flow, Bellerberg volcano, Mayen, Eifel, Germany
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              803
_journal_page_last               806
_journal_paper_doi               10.1107/S0567740881004366
_journal_volume                  37
_journal_year                    1981
_chemical_compound_source
'Ettringer Feld lava flow, Bellerberg volcano, Mayen, Eifel, Germany'
_chemical_formula_sum            'Ca11 O18 S Si4'
_chemical_name_mineral           Jasmundite
_space_group_IT_number           119
_symmetry_space_group_name_Hall  'I -4 -2'
_symmetry_space_group_name_H-M   'I -4 m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.461
_cell_length_b                   10.461
_cell_length_c                   8.813
_cell_formula_units_Z            2
_cell_volume                     964.429
_database_code_amcsd             0009735
_exptl_crystal_density_diffrn    3.007
_cod_original_formula_sum        'Ca11 Si4 O18 S'
_cod_database_code               9011220
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
y,x,-z
1/2+y,1/2+x,1/2-z
y,-x,-z
1/2+y,1/2-x,1/2-z
x,-y,z
1/2+x,1/2-y,1/2+z
-x,-y,z
1/2-x,1/2-y,1/2+z
-y,-x,-z
1/2-y,1/2-x,1/2-z
-y,x,-z
1/2-y,1/2+x,1/2-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_U_iso_or_equiv
Ca1 0.24370 0.00000 0.19600 0.01431
Ca2 0.25830 0.00000 0.79110 0.01444
Ca3 0.50000 0.00000 0.00320 0.01001
Ca4 0.50000 0.50000 0.00000 0.00697
Si 0.21160 0.21160 0.50000 0.00583
O1 0.14460 0.14570 0.35230 0.00988
O2 0.36480 0.17950 0.50620 0.00861
O3 0.00000 0.50000 0.25000 0.03040
O4 0.00000 0.50000 0.75000 0.00887
S 0.00000 0.00000 0.00000 0.01722
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009735
