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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/14/9011419.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_9011419
loop_
_publ_author_name
'Allmann, R.'
'Lohse, H. N.'
'Hellner, E.'
_publ_section_title
;
 Die kristallstruktur des koenenits, eine doppelschichtstruktur mit zwei
 inkommensurablen teilgittern
 Note: one of two substructures in koenenite
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              7
_journal_page_last               22
_journal_volume                  126
_journal_year                    1968
_chemical_formula_sum            'Ca0.222 Cl2 Mg0.111 Na0.667'
_chemical_name_mineral           Koenenite
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.072
_cell_length_b                   4.072
_cell_length_c                   32.64
_cell_volume                     468.701
_exptl_crystal_density_diffrn    1.040
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        '(Na.667 Ca.222 Mg.111) Cl2'
_cod_database_code               9011419
loop_
_symmetry_equiv_pos_as_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,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
y,x,-z
2/3+y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-x,-x+y,-z
2/3-x,1/3-x+y,1/3-z
1/3-x,2/3-x+y,2/3-z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
x-y,-y,-z
2/3+x-y,1/3-y,1/3-z
1/3+x-y,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
-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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Na 0.02660 0.02660 0.04177 0.01330 0.00000 0.00000
Ca 0.02660 0.02660 0.04177 0.01330 0.00000 0.00000
Mg 0.02660 0.02660 0.04177 0.01330 0.00000 0.00000
Cl 0.04813 0.04813 0.04053 0.02406 0.00000 0.00000
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
Na 0.00000 0.00000 0.00000 0.66700 0.02913
Ca 0.00000 0.00000 0.00000 0.22200 0.02913
Mg 0.00000 0.00000 0.00000 0.11100 0.02913
Cl 0.66667 0.33333 0.04636 1.00000 0.04559