#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/54/9015412.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_9015412
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: beta-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 O13 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                   5.0266
_cell_length_b                   10.6060
_cell_length_c                   18.2946
_cell_formula_units_Z            4
_cell_volume                     975.324
_database_code_amcsd             0019556
_exptl_crystal_density_diffrn    3.229
_cod_original_formula_sum        'Zn3 P2 O13 H8'
_cod_database_code               9015412
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 0.20746 0.35707 -0.00075 0.01330
Zn2 0.42690 0.73637 -0.25000 0.01580
P1 0.27470 0.60280 -0.09423 0.01240
O1 0.14380 0.47480 -0.07816 0.02130
O2 0.35840 0.19860 -0.03994 0.01630
O3 0.42770 0.39950 0.08000 0.02950
O4 0.21540 0.64000 -0.17250 0.02040
O5 0.74200 0.60650 -0.24983 0.02300
O6 0.15150 0.88610 -0.25000 0.02700
O7 0.66570 0.83630 -0.33060 0.02770
H1 0.72200 0.49900 -0.25017 0.05000
H2 -0.02790 0.86120 -0.25000 0.05000
H3 0.22240 0.98420 -0.25000 0.05000
H4 0.55590 0.90450 -0.35250 0.05000
H5 0.63130 0.77380 -0.36210 0.05000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019556
