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#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004190.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_9004190
loop_
_publ_author_name
'Cesbron, F. P.'
'Ginderow, D.'
'Giraud, R.'
'Pelisson, P.'
'Pillard, F.'
_publ_section_title
;
 La nickelaustinite Ca(Ni,Zn)(AsO4)(OH): Nouvelle espece minerale du
 district cobalto-nickelifere de Bou-Azzer, Maroc
 Note: signs changed on y-coordinates of O1 and O2
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              401
_journal_page_last               407
_journal_volume                  25
_journal_year                    1987
_chemical_formula_sum
'As Ca Co0.04 Cu0.01 H Mg0.06 Ni0.67 O5 Zn0.22'
_chemical_name_mineral           Nickelaustinite
_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                   7.455
_cell_length_b                   8.955
_cell_length_c                   5.916
_cell_volume                     394.949
_exptl_crystal_density_diffrn    4.274
_[local]_cod_chemical_formula_sum_orig
'Ca (Ni.67 Zn.22 Co.04 Mg.06 Cu.01) As O5 H'
_cod_database_code               9004190
_amcsd_database_code             AMCSD#0005175
loop_
_symmetry_equiv_pos_as_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 0.36870 0.17040 0.47610 1.00000 0.01013
Ni 0.24050 0.50490 0.25580 0.67000 0.01013
Zn 0.24050 0.50490 0.25580 0.22000 0.01013
Co 0.24050 0.50490 0.25580 0.04000 0.01013
Mg 0.24050 0.50490 0.25580 0.06000 0.01013
Cu 0.24050 0.50490 0.25580 0.01000 0.01013
As 0.11820 0.18120 0.01650 1.00000 0.00760
O1 -0.05490 0.06270 -0.01060 1.00000 0.01393
O2 0.28390 0.06680 0.08420 1.00000 0.01393
O3 0.14630 0.27490 -0.23220 1.00000 0.01013
O4 0.10240 0.29600 0.24300 1.00000 0.01140
O5 0.39780 0.42550 0.49670 1.00000 0.00887
H 0.47500 0.97100 0.01000 1.00000 0.00887