#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007709.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9007709
loop_
_publ_author_name
'Aruga A'
'Nakai I'
_publ_section_title
;
 Structure of Ca-rich agardite,
 (Ca0.40Y0.31Fe0.09Ce0.06La0.04Nd0.01)Cu6.19[(AsO4)2.42(HAsO4)0.49](OH)6.38*3H2O
 Locality: Setoda, Hiroshima, Japan
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              161
_journal_page_last               163
_journal_volume                  41
_journal_year                    1985
_chemical_formula_sum
'As3 Ca0.4 Ce0.06 Cu6 Fe0.09 H18 La0.04 Nd0.01 O21 Y0.31'
_[local]_cod_chemical_formula_sum_orig
'Ca.4 Y.31 Fe.09 Ce.06 La.04 Nd.01 Cu6 As3 O21 H18'
_chemical_name_mineral           Zalesiite
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   13.583
_cell_length_b                   13.583
_cell_length_c                   5.895
_cell_volume                     941.902
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+y,-x,1/2-z
x-y,x,1/2+z
y,-x+y,-z
-y,x-y,z
x,y,1/2-z
-x,-y,1/2+z
x-y,x,-z
-x+y,-x,z
-y,x-y,1/2-z
y,-x+y,1/2+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
Ca 0.66667 0.33333 0.25000 0.40000 0.01001
Y 0.66667 0.33333 0.25000 0.31000 0.01001
Fe 0.66667 0.33333 0.25000 0.09000 0.01001
Ce 0.66667 0.33333 0.25000 0.06000 0.01001
La 0.66667 0.33333 0.25000 0.04000 0.01001
Nd 0.66667 0.33333 0.25000 0.01000 0.01001
Cu 0.41184 0.31497 -0.00210 1.00000 0.01127
As 0.34380 0.49480 0.25000 1.00000 0.00823
O1 0.19890 0.41250 0.25000 1.00000 0.01064
O2 0.39200 0.40110 0.25000 1.00000 0.01165
O3 0.57250 0.18080 -0.01600 1.00000 0.01431
O-H4 0.44000 0.24440 0.25000 1.00000 0.01760
O-H5 0.37660 0.00900 0.25000 1.00000 0.01140
Wat6 0.15600 0.00700 -0.06500 0.50000 0.18998