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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/75/9007548.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_9007548
loop_
_publ_author_name
'Khan, A. A.'
'Baur, W. H.'
_publ_section_title
;
 Salt hydrates. VIII. The crystal structures of sodium ammonium orthochromate
 dihydrate and magnesium diammonium bis(hydrogen orthophosphate) tetrahydrate
 and a discussion of the ammonium ion
 Locality: synthetic
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              683
_journal_page_last               693
_journal_paper_doi               10.1107/S0567740872003024
_journal_volume                  28
_journal_year                    1972
_chemical_formula_sum            'H10 Mg N2 O12 P2'
_chemical_name_mineral           Schertelite
_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                   11.49
_cell_length_b                   23.66
_cell_length_c                   8.62
_cell_volume                     2343.376
_exptl_crystal_density_diffrn    1.793
_cod_original_formula_sum        'Mg N2 P2 O12 H10'
_cod_database_code               9007548
loop_
_symmetry_equiv_pos_as_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
_atom_site_U_iso_or_equiv
Mg 0.20430 0.37060 0.98790 0.02153
NH41 0.10200 0.21500 0.12100 0.01267
NH42 0.27000 0.47000 0.35600 0.00633
P1 0.42420 0.16790 0.03140 0.02026
P2 0.46990 0.41980 0.07100 0.01900
O1 0.38500 0.10700 0.04800 0.02786
O2 0.34400 0.21100 0.10800 0.02913
O3 0.05600 0.17500 0.43900 0.01900
O-H4 0.40400 0.31400 0.34800 0.03673
O5 0.01700 0.36200 0.38800 0.03166
O6 0.33800 0.42300 0.06700 0.02280
O7 0.02200 0.46600 0.32800 0.02913
O-H8 0.52200 0.06900 0.39800 0.03673
Wat9 0.08900 0.44100 0.03400 0.01646
Wat10 0.19500 0.33500 0.21100 0.02026
Wat11 0.21600 0.09800 0.26400 0.02786
Wat12 0.30300 0.19700 0.42200 0.03546