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#$Date: 2024-05-06 10:39:41 +0300 (Mon, 06 May 2024) $
#$Revision: 291735 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/96/9009604.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_9009604
loop_
_publ_author_name
'Effenberger, H.'
'Kluger, F.'
'Pertlik, F.'
'Zemann, J.'
_publ_section_title
;
 Tunisit: kristallstruktur und revision der chemischen formel
;
_journal_name_full
'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_page_first              65
_journal_page_last               77
_journal_volume                  28
_journal_year                    1981
_chemical_formula_sum            'C4 H8 Al4 Ca2 Cl Na O20'
_chemical_name_mineral           Tunisite
_space_group_IT_number           129
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.1983
_cell_length_b                   11.1983
_cell_length_c                   6.5637
_cell_formula_units_Z            2
_cell_volume                     823.101
_database_code_amcsd             0015681
_exptl_crystal_density_diffrn    2.512
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'Na Ca2 Al4 C4 O20 H8 Cl'
_cod_database_code               9009604
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-y,1/2-x,z
1/2+y,1/2+x,-z
1/2+y,-x,-z
1/2-y,x,z
x,1/2-y,z
-x,1/2+y,-z
1/2+x,1/2+y,-z
1/2-x,1/2-y,z
y,x,z
-y,-x,-z
-y,1/2+x,-z
y,1/2-x,z
1/2-x,y,z
1/2+x,-y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na 0.25000 0.25000 0.93704 0.03230
Ca 0.00000 0.00000 0.00000 0.03242
Al 0.40479 -0.40479 0.50000 0.00659
C 0.25000 0.51396 0.15653 0.00849
O_c3 0.46093 0.64970 0.75908 0.01140
O_c4 0.25000 0.46534 0.98187 0.01596
O_h1 0.25000 0.90696 0.59918 0.00937
O_h2 0.43878 0.43878 0.60715 0.00975
H1 0.25000 0.93400 0.72000 0.00975
H2 0.39100 0.39100 0.57700 0.02799
Cl 0.25000 0.25000 0.46863 0.03116
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015681
