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#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/18/9011814.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_9011814
loop_
_publ_author_name
'Kahlenberg, V.'
'Piotrowski, A.'
'Giester, G.'
_publ_section_title
;
 Crystal structure of Na4[Cu4O2(SO4)4]*MeCl (Me: Na, Cu, vac) - the synthetic
 Na-analogue of piypite (caratiite)
 Locality; synthetic
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              1099
_journal_page_last               1108
_journal_paper_doi               10.1180/002646100549913
_journal_volume                  64
_journal_year                    2000
_chemical_formula_sum            'Cl Cu4.37 Na4.26 O18 S4'
_chemical_name_mineral           Piypite
_space_group_IT_number           85
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   18.451
_cell_length_b                   18.451
_cell_length_c                   4.9520
_cell_formula_units_Z            4
_cell_volume                     1685.856
_database_code_amcsd             0014554
_exptl_crystal_density_diffrn    3.260
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_original_formula_sum        'Na4.26 Cu4.37 S4 O18 Cl'
_cod_database_code               9011814
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+y,-x,-z
1/2-y,x,z
1/2+x,1/2+y,-z
1/2-x,1/2-y,z
-y,1/2+x,-z
y,1/2-x,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
Na1 0.60386 0.27820 0.01600 1.00000 0.03010
Na2 0.10444 0.27925 0.46940 1.00000 0.03060
Cu1 0.05189 0.05935 0.47175 1.00000 0.01240
Cu2 0.55123 0.05974 0.97817 1.00000 0.01290
S1 0.41831 0.34183 0.96900 1.00000 0.01340
O2 0.39270 0.40080 0.14950 1.00000 0.02090
O4 0.40080 0.36210 0.68230 1.00000 0.01860
O7 0.16610 0.49670 0.99760 1.00000 0.02650
O9 0.22530 0.37990 0.02610 1.00000 0.02840
S2 0.91906 0.34094 0.48960 1.00000 0.01340
O3 0.60150 0.39110 0.33150 1.00000 0.02160
O5 0.90400 0.36150 0.20150 1.00000 0.02330
O6 0.66510 0.49720 0.46980 1.00000 0.02380
O8 0.72730 0.38190 0.46170 1.00000 0.02630
O1 0.49960 0.50880 0.25010 1.00000 0.01310
NaMe1 0.75000 0.25000 0.50000 0.26000 0.03280
CuMe1 0.75000 0.25000 0.50000 0.37000 0.03280
NaMe2 0.25000 0.25000 0.00430 0.26000 0.03250
CuMe2 0.25000 0.25000 0.00430 0.37000 0.03250
Cl1 0.75000 0.25000 0.00000 1.00000 0.03000
Cl2 0.25000 0.25000 0.50680 1.00000 0.03010
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014554
