#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/53/9005375.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_9005375
loop_
_publ_author_name
'Burns, P. C.'
'Roberts, A. C.'
'Nikischer, A. J.'
_publ_section_title
;
 The crystal structure of Ca[Zn8(SO4)2(OH)12Cl2](H2O)9,
 a new phase from slag dumps at Val Varenna, Italy
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              923
_journal_page_last               930
_journal_volume                  10
_journal_year                    1998
_chemical_compound_source        'slag dumps at Val Varenna, Italy'
_chemical_formula_structural     Ca[Zn8(SO4)2(OH)12Cl2](H2O)9
_chemical_formula_sum            'Ca Cl2 H36 O29 S2 Zn8'
_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            6
_cell_length_a                   8.3797
_cell_length_b                   8.3797
_cell_length_c                   68.123
_cell_volume                     4142.680
_database_code_amcsd             0006760
_exptl_crystal_density_diffrn    2.869
_cod_original_cell_volume        4142.679
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Ca Zn8 S2 O29 Cl2 H36'
_cod_database_code               9005375
_amcsd_formula_title             Ca[Zn8(SO4)2(OH)12Cl2](H2O)9
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,1/2+z
2/3+x,1/3+x-y,5/6+z
1/3+x,2/3+x-y,1/6+z
y,x,1/2-z
2/3+y,1/3+x,5/6-z
1/3+y,2/3+x,1/6-z
-x+y,y,1/2+z
2/3-x+y,1/3+y,5/6+z
1/3-x+y,2/3+y,1/6+z
-x,-x+y,1/2-z
2/3-x,1/3-x+y,5/6-z
1/3-x,2/3-x+y,1/6-z
-y,-x,1/2+z
2/3-y,1/3-x,5/6+z
1/3-y,2/3-x,1/6+z
x-y,-y,1/2-z
2/3+x-y,1/3-y,5/6-z
1/3+x-y,2/3-y,1/6-z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca 0.66667 0.33333 0.08333 0.02670 Ca 0
Zn1 0.28580 0.41530 -0.00096 0.01770 Zn 0
Zn2 0.00000 0.00000 -0.02619 0.01770 Zn 0
S 0.33333 0.66667 0.04197 0.01920 S 0
O1 0.33333 0.66667 0.01980 0.01990 O 0
O2 0.30820 0.81830 0.04895 0.03230 O 0
O3 0.47890 0.37480 0.01361 0.01550 O 0
O4 -0.18850 0.05700 -0.01731 0.01900 O 0
Cl 0.00000 0.00000 -0.05949 0.03350 Cl 0
Wat5 0.88000 0.55480 0.05820 0.04370 O 2
Wat6 0.66667 0.64110 0.08333 0.05240 O 2
H1 0.48000 0.36000 0.02400 0.05000 H 0
H2 -0.22000 0.08000 -0.02600 0.05000 H 0
H3 0.91000 0.64000 0.06000 0.05000 H 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:50:01+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006760
