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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/76/9007632.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_9007632
loop_
_publ_author_name
'Abbona, F.'
'Boistelle, R.'
'Haser, R.'
_publ_section_title
;
 Hydrogen bonding in MgHPO4*3H2O (newberyite)
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2514
_journal_page_last               2518
_journal_paper_doi               10.1107/S0567740879009791
_journal_volume                  35
_journal_year                    1979
_chemical_formula_sum            'H7 Mg O7 P'
_chemical_name_mineral           Newberyite
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.203
_cell_length_b                   10.678
_cell_length_c                   10.015
_cell_volume                     1091.111
_database_code_amcsd             0009693
_exptl_crystal_density_diffrn    2.122
_cod_original_formula_sum        'Mg P O7 H7'
_cod_database_code               9007632
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mg 0.29694 0.24663 0.08620
P -0.00899 0.13287 0.15372
O3 -0.08840 0.19960 0.25780
O4 -0.05140 0.16170 0.00980
O5 0.13920 0.15350 0.16810
O6 -0.03410 -0.01280 0.17830
O7 0.16710 0.31290 -0.06140
O8 0.25000 0.41250 0.18940
O9 0.35390 0.09240 -0.03190
H1 0.17400 0.31000 -0.16100
H2 0.08000 0.29000 -0.05300
H3 0.27800 0.48500 0.16700
H4 0.17500 0.42900 0.23200
H5 0.31300 0.08800 -0.09700
H6 0.35100 -0.00400 -0.00400
H7 -0.01600 -0.06200 0.09800