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#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/48/9014848.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_9014848
loop_
_publ_author_name
'Sakai, S.'
'Yoshiasa, A.'
'Sugiyama, K.'
'Miyawaki, R.'
_publ_section_title
;
 Crystal structure and chemistry of conichalcite, CaCu(AsO4)(OH)
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              125
_journal_page_last               131
_journal_volume                  104
_journal_year                    2009
_chemical_compound_source        'Higgins mine, Arizona, USA'
_chemical_formula_sum            'As Ca Cu0.96 H Mg0.04 O5'
_chemical_name_mineral           Conichalcite
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.3849
_cell_length_b                   5.8379
_cell_length_c                   9.1937
_cell_volume                     396.362
_database_code_amcsd             0018380
_exptl_crystal_density_diffrn    4.323
_[local]_cod_chemical_formula_sum_orig 'Ca (Cu.96 Mg.04) As O5 H'
_cod_database_code               9014848
loop_
_space_group_symop_operation_xyz
x,y,z
-x,1/2+y,1/2-z
1/2+x,1/2-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_occupancy
_atom_site_U_iso_or_equiv
Ca 0.11680 0.27060 0.42580 1.00000 0.00820
Cu 0.00500 -0.00040 0.74940 0.96000 0.00930
Mg 0.00500 -0.00040 0.74940 0.04000 0.00930
As 0.36810 -0.23500 0.58020 1.00000 0.00810
O1 0.18840 -0.25500 0.69830 1.00000 0.01100
O2 0.54100 -0.16700 0.69120 1.00000 0.01600
O3 0.38700 0.51400 0.49080 1.00000 0.01500
O4 0.35500 -0.00700 0.46970 1.00000 0.01200
O5 0.13900 0.25400 0.68140 1.00000 0.01000
H 0.25000 0.26000 0.72000 1.00000 0.03000