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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/60/2106075.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2106075
loop_
_publ_author_name
'Baur, W.H.'
'Tillmanns, E.'
_publ_section_title
;
 How to avoid unneccessarily low symmetry in crystal structure
 determinations
;
_journal_name_full               'Acta Crystallographica B (39,1983-)'
_journal_page_first              95
_journal_page_last               111
_journal_volume                  42
_journal_year                    1986
_chemical_formula_sum            'Ca H8 O7 S'
_chemical_name_systematic        'Ca (S O3) (H2 O)4'
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   11.192
_cell_length_b                   11.192
_cell_length_c                   28.36
_cell_volume                     3076.467
_citation_journal_id_ASTM        ASBSDK
_cod_data_source_file            Baur_ASBSDK_1986_1545.cif
_cod_data_source_block           H8Ca1O7S1
_cod_original_formula_sum        'H8 Ca1 O7 S1'
_cod_database_code               2106075
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z+1/2
-x,-x+y,-z+1/2
x-y,-y,-z+1/2
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z-1/2
x,x-y,z-1/2
-x+y,y,z-1/2
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
y+2/3,x+1/3,-z+5/6
-x+2/3,-x+y+1/3,-z+5/6
x-y+2/3,-y+1/3,-z+5/6
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
-y+2/3,-x+1/3,z-1/6
x+2/3,x-y+1/3,z-1/6
-x+y+2/3,y+1/3,z-1/6
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
y+1/3,x+2/3,-z+7/6
-x+1/3,-x+y+2/3,-z+7/6
x-y+1/3,-y+2/3,-z+7/6
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
-y+1/3,-x+2/3,z+1/6
x+1/3,x-y+2/3,z+1/6
-x+y+1/3,y+2/3,z+1/6
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O2 O-2 0.6584 0.9918 0.1842 1 0.0
O3 O-2 0.0651 0.4945 0.5781 1 0.0
O4 O-2 0 0 0.5498 0.375 0.0
S1 S+4 0 0 0.1782 1 0.0
O1 O-2 0.6668 0.21 0.1367 1 0.0
S2 S+4 0 0 0 1 0.0
Ca1 Ca+2 0.7938 0 0.25 1 0.0
O5 O-2 0.085 0.1376 0.0229 0.375 0.0
