#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/77/9017721.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_9017721
loop_
_publ_author_name
'Biagioni, C.'
'Belmonte, D.'
'Carbone, C.'
'Cabella, R.'
'Demitri, N.'
'Perchiazzi, N.'
'Kampf, A. R.'
'Bosi, F.'
_publ_section_title
;
 Isselite, Cu6(SO4)(OH)10(H2O)4*H2O, a new mineral species from Eastern Liguria, Italy
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              653
_journal_page_last               661
_journal_volume                  84
_journal_year                    2020
_chemical_compound_source        'Lagoscuro mine, Italy'
_chemical_formula_sum            'Cu6 H20 O19 S'
_chemical_name_mineral           Isselite
_space_group_IT_number           31
_space_group_name_Hall           'P 2ac -2'
_space_group_name_H-M_alt        'P m n 21'
_symmetry_space_group_name_H-M   'P m n 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.8070
_cell_length_b                   5.8970
_cell_length_c                   20.653
_cell_volume                     829.030
_database_code_amcsd             0020916
_exptl_crystal_density_diffrn    2.954
_cod_data_source_file            inputs/fixed/downloads/18/18628.cif
_cod_data_source_block           18628
_cod_original_formula_sum        'Cu6 S (O19 H20)'
_cod_database_code               9017721
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,-y,1/2+z
-x,y,z
1/2-x,-y,1/2+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
Cu1 0.00000 0.03150 0.01412 0.02490 Cu 0
Cu2 0.00000 0.52350 0.00062 0.02390 Cu 0
Cu3 0.50000 0.85390 0.22094 0.02280 Cu 0
Cu4 0.24886 0.68698 0.11180 0.02290 Cu 0
Cu5 0.50000 0.34470 0.20795 0.02270 Cu 0
S 0.50000 0.92760 0.88577 0.03450 S 0
O-H1 0.50000 0.84120 0.11340 0.02800 O 1
O-H2 0.00000 0.53100 0.10930 0.02640 O 1
O-H3 0.31170 0.59600 0.20080 0.02370 O 1
O-H4 0.30640 0.10760 0.22130 0.02680 O 1
O-H5 0.18650 0.78020 0.02360 0.02420 O 1
O-H6 0.19400 0.27010 0.00030 0.02880 O 1
Wat7 0.50000 0.80400 0.32520 0.05400 O 2
Wat8 0.00000 0.61200 0.89580 0.05400 O 2
O9 0.50000 0.81400 0.94810 0.04100 O 0
O10 0.50000 0.17200 0.89310 0.05900 O 0
O11 0.32800 0.85800 0.85040 0.09600 O 0
Wat12 0.00000 0.06700 0.14070 0.03400 O 2
Wat13 0.50000 0.30600 0.08400 0.03600 O 2
Wat14 0.00000 0.56300 0.28370 0.03700 O 2
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
;
2023-05-10T18:58:39+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 0020916
