#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9008269.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_9008269
loop_
_publ_author_name
'Hill, R. J.'
'Gibbs, G. V.'
'Ross, F. K.'
'Williams, J. M.'
_publ_section_title
;
 A neutron-diffraction study of hemimorphite
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              241
_journal_page_last               259
_journal_volume                  146
_journal_year                    1977
_chemical_formula_sum            'H2 O5 Si Zn2'
_chemical_name_mineral           Hemimorphite
_space_group_IT_number           44
_symmetry_space_group_name_Hall  'I 2 -2'
_symmetry_space_group_name_H-M   'I m m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.367
_cell_length_b                   10.73
_cell_length_c                   5.115
_cell_volume                     459.214
_exptl_crystal_density_diffrn    3.484
_[local]_cod_chemical_formula_sum_orig 'Zn2 Si O5 H2'
_cod_database_code               9008269
_amcsd_database_code             AMCSD#0010472
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
x,-y,z
1/2+x,1/2-y,1/2+z
-x,y,z
1/2-x,1/2+y,1/2+z
-x,-y,z
1/2-x,1/2-y,1/2+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
Zn 0.01029 0.01167 0.00875 -0.00227 -0.00022 0.00083
Si 0.00816 0.00758 0.00596 0.00000 0.00000 0.00000
O1 0.01348 0.01517 0.00928 -0.00773 -0.00195 0.00250
O2 0.00958 0.01925 0.00729 0.00000 0.00000 0.00111
O3 0.01773 0.01050 0.03592 0.00000 -0.00650 0.00000
O4 0.01915 0.00583 0.01644 0.00000 0.00000 0.00000
O5 0.05816 0.13240 0.02929 0.00000 0.00000 0.00000
H35 0.05462 0.03266 0.09172 0.00000 -0.04857 0.00000
H53 0.08760 0.14407 0.15415 0.00000 0.02211 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zn 0.20470 0.16130 0.00000
Si 0.00000 0.14650 0.50760
O1 0.16020 0.20550 0.63620
O2 0.00000 0.16690 0.19380
O3 0.30500 0.00000 0.04100
O4 0.00000 0.00000 0.59120
O5 0.50000 0.00000 0.51950
H35 0.37400 0.00000 0.19040
H53 0.42560 0.00000 0.64320