#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/71/9017155.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_9017155
loop_
_publ_author_name
'Orlandi, P.'
'Bonaccorsi, E.'
_publ_section_title
;
 Montetrisaite, a new hydroxy-hydrated copper sulfate species
 from Monte Trisa, Vicenza, Italy
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              143
_journal_page_last               151
_journal_volume                  47
_journal_year                    2009
_chemical_compound_source        'Monte Trisa, Vicenza, Italy'
_chemical_formula_sum            'Cu3 H7 O8 S0.5'
_chemical_name_mineral           Montetrisaite
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   2.989
_cell_length_b                   16.970
_cell_length_c                   14.812
_cell_volume                     751.314
_database_code_amcsd             0006275
_exptl_crystal_density_diffrn    3.021
_cod_data_source_file            inputs/fixed/downloads/07/07084.cif
_cod_data_source_block           07084
_cod_original_formula_sum        'Cu3 S.5 O8 H7'
_cod_database_code               9017155
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,z
1/2-x,1/2+y,z
-x,-y,1/2+z
1/2-x,1/2-y,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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Cul 0.00000 0.03630 0.53690 1.00000 0.03300 Cu 0
Cu2 0.50000 0.86850 0.51330 1.00000 0.02700 Cu 0
Cu3 0.50000 0.20060 0.49500 1.00000 0.02400 Cu 0
S 0.00000 0.82730 0.30200 0.50000 0.07900 S 0
O1 0.00000 0.81800 0.40300 0.50000 0.04400 O 0
O-H1b 0.00000 0.84000 0.44500 0.50000 0.04100 O 1
O-H2 0.50000 0.98000 0.47200 1.00000 0.05200 O 1
O-H3 0.00000 0.88300 0.59200 0.50000 0.07800 O 1
Wat3b 0.00000 0.90200 0.65100 0.50000 0.08900 O 2
O-H4 0.50000 0.08520 0.59400 1.00000 0.04600 O 1
Wat5 0.50000 0.98200 0.78900 0.50000 0.03800 O 2
O-H6 0.50000 0.75200 0.55700 1.00000 0.03700 O 1
O-H7 0.00000 0.14800 0.43400 1.00000 0.04900 O 1
O8 0.00000 0.75000 0.25300 0.50000 0.09000 O 0
O9 0.50000 0.85100 0.28400 1.00000 0.08000 O 0
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
;
2023-05-10T18:57:51+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 0006275
