#------------------------------------------------------------------------------
#$Date: 2017-09-11 09:26:27 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200438 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013782.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_9013782
loop_
_publ_author_name
'Orlandi, P.'
'Bonaccorsi, E.'
_publ_section_title
;
 Montetrisaite, a new hydroxy-hydrated copper sulfate species
 from Monte Trisa, Vicenza, Italy
 Locality: Monte Trisa, Vicenza, Italy
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              143
_journal_page_last               151
_journal_paper_doi               10.3749/canmin.47.1.143
_journal_volume                  47
_journal_year                    2009
_chemical_formula_sum            'Cu3 H7.3 O8 S0.5'
_chemical_name_mineral           Montetrisaite
_space_group_IT_number           36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   2.989
_cell_length_b                   16.970
_cell_length_c                   14.812
_cell_volume                     751.314
_exptl_crystal_density_diffrn    3.024
_cell_formula_units_Z            4
_cod_depositor_comments
;
         Z inserted to be consistent with given formula
        Water oxygen atoms renamed so that they are treated as oxygens
                                          miguel
;
_cod_original_formula_sum        'Cu3 S.5 O8 H7.3'
_cod_database_code               9013782
loop_
_symmetry_equiv_pos_as_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
Cul 0.00000 0.03630 0.53690 1.00000 0.03300
Cu2 0.50000 0.86850 0.51330 1.00000 0.02700
Cu3 0.50000 0.20060 0.49500 1.00000 0.02400
S 0.00000 0.82730 0.30200 0.50000 0.07900
O1 0.00000 0.81800 0.40300 0.50000 0.04400
O11b 0.00000 0.84000 0.44500 0.50000 0.04100
O12 0.50000 0.98000 0.47200 1.00000 0.05200
O13 0.00000 0.88300 0.59200 0.50000 0.07800
O23b 0.00000 0.90200 0.65100 0.50000 0.08900
O14 0.50000 0.08520 0.59400 1.00000 0.04600
O25 0.50000 0.98200 0.78900 0.50000 0.03800
O16 0.50000 0.75200 0.55700 1.00000 0.03700
O17 0.00000 0.14800 0.43400 1.00000 0.04900
O8 0.00000 0.75000 0.25300 0.50000 0.09000
O9 0.50000 0.85100 0.28400 1.00000 0.08000