#------------------------------------------------------------------------------
#$Date: 2017-10-06 18:24:22 +0200 (vie 06 de oct de 2017) $
#$Revision: 201816 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/57/9015706.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_9015706
loop_
_publ_author_name
'Pekov, I. V.'
'Chukanov, N. V.'
'Britvin, S. N.'
'Kabalov, Y. K.'
'Gottlicher, J.'
'Yapaskurt, V. O.'
'Zadov, A. E.'
'Krivovichev, S. V.'
'Schuller, W.'
'Ternes, B.'
_publ_section_title
;
 The sulfite anion in ettringite-group minerals: a new mineral species
 hielscherite, Ca3Si(OH)6(SO4)(SO3)*11H2O, and the thaumasite-hielscherite
 solid-solution series
 Note: sample G-3049, powder
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              1133
_journal_page_last               1152
_journal_paper_doi               10.1180/minmag.2012.076.5.06
_journal_volume                  76
_journal_year                    2012
_chemical_compound_source
'Graulay basalt quarry, Hillesheim,  Eifel Mountains, Germany'
_chemical_formula_sum            'C0.39 Al0.3 Ca3 O25 S1.57 Si0.7'
_chemical_name_mineral           Hielscherite
_space_group_IT_number           173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   11.1178
_cell_length_b                   11.1178
_cell_length_c                   10.5381
_cell_volume                     1128.056
_database_code_amcsd             0019545
_exptl_crystal_density_diffrn    1.775
_cod_original_formula_sum        'Ca3 (Si.7 Al.3) O25 S1.57 C.39'
_cod_database_code               9015706
loop_
_space_group_symop_operation_xyz
x,y,z
x-y,x,1/2+z
-y,x-y,z
-x,-y,1/2+z
-x+y,-x,z
y,-x+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
Ca 0.80590 0.79480 0.14000 1.00000 0.02406
Si 0.00000 0.00000 0.38500 0.70000 0.02153
Al 0.00000 0.00000 0.38500 0.30000 0.02153
O1 0.86900 0.99500 0.98780 1.00000 0.02280
O2 0.00700 0.87600 0.27960 1.00000 0.01900
O3 0.66400 0.65900 0.95500 1.00000 0.05066
O4 0.77100 0.60900 0.63100 1.00000 0.04433
O5 0.85800 0.59690 0.14000 1.00000 0.03800
O6 0.67200 0.65300 0.31500 1.00000 0.02786
S6+1 0.33333 0.66667 0.37500 0.98000 0.03166
OS1A 0.33333 0.66667 0.23100 1.00000 0.03800
OS1B 0.42600 0.62000 0.42100 1.00000 0.02533
C 0.33333 0.66667 0.85000 0.39000 0.02533
S4+2 0.33333 0.66667 0.91400 0.59000 0.01267
O(C,S2) 0.37000 0.80200 0.84900 1.00000 0.05066
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019545
