#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9005267.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_9005267
loop_
_publ_author_name
'Barbier, J.'
_publ_section_title
;
 Crystal structure of Ni5(AsO4)2(OH)4 and its comparison to other
 M5(XO4)2(OH)4 compounds
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              77
_journal_page_last               84
_journal_volume                  8
_journal_year                    1996
_chemical_formula_sum            'As2 H4 Ni5 O12'
_chemical_name_mineral           Reppiaite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.70
_cell_angle_gamma                90
_cell_length_a                   9.291
_cell_length_b                   9.008
_cell_length_c                   5.149
_cell_volume                     425.979
_exptl_crystal_density_diffrn    4.984
_[local]_cod_chemical_formula_sum_orig 'Ni5 As2 O12 H4'
_cod_database_code               9005267
_amcsd_database_code             AMCSD#0006555
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ni1 0.00710 0.00766 0.00447 0.00000 0.00012 0.00000
Ni2 0.00674 0.00701 0.00516 0.00000 0.00094 0.00000
Ni3 0.00830 0.00625 0.00534 0.00000 0.00048 0.00000
As 0.00422 0.00702 0.00393 0.00000 0.00012 0.00000
O1 0.00874 0.00834 0.00728 -0.00133 0.00016 -0.00222
O2 0.00470 0.00994 0.00627 0.00000 -0.00079 0.00000
O3 0.00680 0.00898 0.00701 0.00000 0.00223 0.00000
OH4 0.00690 0.00736 0.00625 -0.00027 0.00050 0.00080
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ni1 0.50000 0.31952 0.00000 0.00603
Ni2 0.50000 0.15535 0.50000 0.00584
Ni3 0.00000 0.00000 0.50000 0.00623
As 0.68716 0.00000 0.05532 0.00465
O1 0.36900 0.15210 0.12520 0.00780
O2 0.87360 0.00000 0.11390 0.00670
O3 0.63050 0.00000 0.35320 0.00700
O-H4 0.39570 0.32720 -0.36280 0.00640