#------------------------------------------------------------------------------
#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/17/9011796.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_9011796
loop_
_publ_author_name
'Effenberger, H.'
'Zemann, J.'
_publ_section_title
;
 The crystal structure of caratiite
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              541
_journal_page_last               546
_journal_paper_doi               10.1180/minmag.1984.048.349.10
_journal_volume                  48
_journal_year                    1984
_chemical_compound_source        'Mount Vesuvius, Naples, Italy'
_chemical_formula_sum            'Cl Cu4.5 K4 O18 S4'
_chemical_name_mineral           Piypite
_space_group_IT_number           79
_symmetry_space_group_name_Hall  'I 4'
_symmetry_space_group_name_H-M   'I 4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.60
_cell_length_b                   13.60
_cell_length_c                   4.98
_cell_formula_units_Z            2
_cell_volume                     921.101
_database_code_amcsd             0014478
_exptl_crystal_density_diffrn    3.224
_cod_original_formula_sum        'K4 Cu4.5 O18 S4 Cl'
_cod_database_code               9011796
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
-y,x,z
1/2-y,1/2+x,1/2+z
-x,-y,z
1/2-x,1/2-y,1/2+z
y,-x,z
1/2+y,1/2-x,1/2+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
K 0.19050 0.12790 -0.03790 1.00000 0.02432
Cu2+ 0.05627 0.40789 0.00000 1.00000 0.01418
O 0.00000 0.50000 0.75720 1.00000 0.01406
S 0.44260 0.23470 -0.01790 1.00000 0.01444
O1 0.42300 0.21030 0.27050 1.00000 0.02520
O2 0.38070 0.17060 -0.18840 1.00000 0.02685
O3 0.54560 0.21570 -0.07780 1.00000 0.02571
O4 0.41580 0.33690 -0.05310 1.00000 0.03192
Cu1+Me 0.00000 0.00000 0.44820 0.50000 0.03610
Cl 0.00000 0.00000 -0.05130 1.00000 0.03990
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014478
