#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/48/9014818.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_9014818
loop_
_publ_author_name
'Herschke, L.'
'Enkelmann, V.'
'Lieberwirth, I.'
'Wenger, G.'
_publ_section_title
;
 The role of hydrogen bonding in the crystal structures of zinc phosphate hydrates
 Note: alpha-hopeite
;
_journal_name_full               'Chemistry - A European Journal'
_journal_page_first              2795
_journal_page_last               2803
_journal_paper_doi               10.1002/chem.200305693
_journal_volume                  10
_journal_year                    2004
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H8 O12 P2 Zn3'
_chemical_name_mineral           Hopeite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.0135
_cell_length_b                   10.6044
_cell_length_c                   18.2828
_cell_formula_units_Z            4
_cell_volume                     972.008
_database_code_amcsd             0019555
_exptl_crystal_density_diffrn    3.131
_cod_original_formula_sum        'Zn3 O12 P2 H8'
_cod_database_code               9014818
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Zn1 0.20717 0.14307 -0.00067 0.01170
O1 0.85770 0.19780 0.03995 0.01440
P1 0.72450 0.10260 0.09440 0.01160
O2 0.14450 0.02510 -0.07816 0.01900
O3 0.42580 0.10070 0.08039 0.02590
O4 0.78590 0.13940 0.17282 0.01970
Zn2 0.57418 0.23703 0.25000 0.01310
O5 0.25900 0.10730 0.25000 0.01750
O6 0.85170 0.38510 0.25000 0.02230
O7 0.33670 0.33650 0.16948 0.02310
H1 0.10440 0.10040 0.30067 0.05000
H2 0.99600 0.36750 0.25000 0.05000
H3 0.84100 0.45970 0.25000 0.05000
H4 0.43530 0.38180 0.14014 0.05000
H5 0.36500 0.26230 0.14142 0.05000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019555
