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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9005671.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_9005671
_chemical_name 'Zincroselite'
loop_
_publ_author_name
'Keller P'
'Lissner F'
'Schleid T'
_journal_name_full "European Journal of Mineralogy"
_journal_volume 16
_journal_year 2004
_journal_page_first 353
_journal_page_last 359
_publ_section_title
;
 The crystal structures of zincroselite and gaitite: Two natural
 polymorphs of Ca2Zn[AsO4]2*2H2O from Tsumeb, Namibia
 Locality: Tsumeb, Namibia
;
_chemical_formula_sum 'Ca2 (Zn.86 Mg.14) As2 O10 H4'
_cell_length_a 5.827
_cell_length_b 12.899
_cell_length_c 5.646
_cell_angle_alpha 90
_cell_angle_beta 107.69
_cell_angle_gamma 90
_cell_volume 404.301
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+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_Uiso_or_equiv
CaA   0.56250   0.12160   0.22950   1.00000   0.01110
ZnM   0.00000   0.00000   0.00000   0.86000   0.01420
MgM   0.00000   0.00000   0.00000   0.14000   0.01420
AsX   0.21853   0.12058   0.56501   1.00000   0.00930
O1   0.28430   0.05400   0.83750   1.00000   0.01480
O2   0.23960   0.03580   0.34230   1.00000   0.01270
O3   0.94460   0.17340   0.49520   1.00000   0.01420
O4   0.43940   0.20640   0.56960   1.00000   0.01430
O5   0.81570   0.13930   0.96340   1.00000   0.01300
H1   0.89800   0.19500   0.98600   1.00000   0.01770
H2   0.73100   0.14800   0.84100   1.00000   0.04260