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#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/39/9013999.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_9013999
loop_
_publ_author_name
'Williams, P. A.'
'Leverett, P.'
'Birch, W. D.'
'Hibbs, D. E.'
'Kilitsch, U.'
'Mihajlovic, T.'
_publ_section_title
;
 Zinc-rich zincolibethenite from Broken Hill, New South Wales
 Note: z-coordinate of O3 altered by communication with authors, April 2010
;
_journal_name_full               'Australian Journal of Mineralogy'
_journal_page_first              3
_journal_page_last               7
_journal_volume                  12
_journal_year                    2006
_chemical_compound_source
'Block 14 open cut, Broken Hill, New South Wales, Australia'
_chemical_formula_structural     CuZn(PO4)OH
_chemical_formula_sum            'As0.02 Cu0.94 H O5 P0.98 Zn1.06'
_chemical_name_mineral           Zincolibethenite
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.323
_cell_length_b                   8.251
_cell_length_c                   5.861
_cell_formula_units_Z            4
_cell_volume                     402.493
_database_code_amcsd             0012060
_exptl_crystal_density_diffrn    3.992
_cod_original_formula_sum        'Zn1.06 Cu.94 (P.98 As.02) O5 H'
_cod_database_code               9013999
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
x,y,-z
-x,-y,z
-x,-y,-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
Zn1 0.36060 0.37090 0.50000 1.00000 0.00800
Cu 0.00000 0.50000 0.25090 0.94000 0.01000
Zn2 0.00000 0.50000 0.25090 0.06000 0.01000
P 0.23350 0.25290 0.00000 0.98000 0.00600
As 0.23350 0.25290 0.00000 0.02000 0.00600
O1 0.10980 0.11310 0.00000 1.00000 0.01100
O2 0.13290 0.41310 0.00000 1.00000 0.00900
O3 0.34050 0.24250 0.21190 1.00000 0.01100
O-h 0.11670 0.39370 0.50000 1.00000 0.00900
H 0.09200 0.30700 0.50000 1.00000 0.03800
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012060
