#------------------------------------------------------------------------------
#$Date: 2017-10-06 19:24:22 +0300 (Fri, 06 Oct 2017) $
#$Revision: 201816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/65/9016521.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_9016521
loop_
_publ_author_name
'Mills, S. J.'
'Kampf, A. R.'
'Pasero, M.'
'Merlino, S.'
_publ_section_title
;
 Discreditation of ''orthobrochantite'' (IMA 78-64) as the MDO1 polytype
 of brochantite
 Note: This is the MDO1 polytype of brochanite, that used to be called orthobrochantite
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              453
_journal_page_last               457
_journal_paper_doi               10.1127/0935-1221/2010/0022-2029
_journal_volume                  22
_journal_year                    2010
_chemical_compound_source        'Douglas Hill mine, Yerington, Nevada, USA'
_chemical_formula_sum            'Cu4 H6 O10 S'
_chemical_name_mineral           Brochantite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.255
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1117
_cell_length_b                   9.8654
_cell_length_c                   6.0307
_cell_volume                     759.302
_database_code_amcsd             0018378
_exptl_crystal_density_diffrn    3.904
_cod_depositor_comments
;
 Adding Z value so that calculated formula is computed
;
_cod_original_formula_sum        'Cu4 S O10'
_cod_database_code               9016521
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu1 0.38150 0.74087 0.31670 0.00770
Cu2 0.20272 0.50997 0.47610 0.00950
Cu3 0.20549 0.50995 -0.02170 0.00820
Cu4 0.38001 0.74252 0.81460 0.00850
S1 0.11280 0.80280 0.18190 0.01500
O1 0.41520 0.86710 0.58270 0.00970
O2 0.34440 0.61810 0.55060 0.01260
O3 0.13680 0.60480 0.69380 0.01940
O4 0.25870 0.40110 0.25610 0.02600
O5 0.34130 0.61700 0.04350 0.00590
O6 0.40870 0.86780 0.08000 0.00750
O7 0.22280 0.85940 0.23940 0.03000
O8 0.55770 0.64960 0.36650 0.02900
O9 0.11850 0.65000 0.18670 0.02900
O10 0.55830 0.65070 0.94570 0.03100
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018378
