#------------------------------------------------------------------------------
#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/28/9012809.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_9012809
loop_
_publ_author_name
'Saint-Jean S J'
'Hansen, S.'
_publ_section_title
;
 Nonstoichiometry in chlorellestadite
 Locality: synthetic
 Sample: Stoichiometric
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              97
_journal_page_last               102
_journal_paper_doi               10.1016/j.solidstatesciences.2004.10.014
_journal_volume                  7
_journal_year                    2005
_chemical_formula_sum            'Ca5 Cl O12 S1.5 Si1.5'
_chemical_name_mineral           Ellestadite-(Cl)
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   9.6773
_cell_length_b                   9.6773
_cell_length_c                   6.8585
_cell_formula_units_Z            2
_cell_volume                     556.248
_exptl_crystal_density_diffrn    3.093
_cod_original_formula_sum        'Ca5 (Si1.5 S1.5) O12 Cl'
_cod_database_code               9012809
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+y,-x,1/2-z
x-y,x,1/2+z
y,-x+y,-z
-y,x-y,z
x,y,1/2-z
-x,-y,1/2+z
x-y,x,-z
-x+y,-x,z
-y,x-y,1/2-z
y,-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_occupancy
_atom_site_U_iso_or_equiv
Ca1 0.33333 0.66667 -0.00510 1.00000 0.02533
Ca2 0.25920 -0.00450 0.25000 1.00000 0.02660
Si 0.40730 0.37380 0.25000 0.50000 0.01646
S 0.40730 0.37380 0.25000 0.50000 0.01646
O1 0.33950 0.49410 0.25000 1.00000 0.02660
O2 0.58590 0.47160 0.25000 1.00000 0.02660
O3 0.34440 0.26250 0.06730 1.00000 0.02660
Cl 0.00000 0.00000 0.45100 0.50000 0.08739
_cod_duplicate_entry 9012807
