#------------------------------------------------------------------------------
#$Date: 2023-05-18 10:14:51 +0300 (Thu, 18 May 2023) $
#$Revision: 283850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/96/9009617.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_9009617
loop_
_publ_author_name
'Bartl, H.'
'Catti, M.'
'Joswig, W.'
'Ferraris, G.'
_publ_section_title
;
 Investigation of the crystal structure of newberyite, MgHPO4*3H2O, by single
 crystal neutron diffraction
;
_journal_name_full
'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_page_first              187
_journal_page_last               194
_journal_paper_doi               10.1007/BF01081109
_journal_volume                  32
_journal_year                    1983
_chemical_compound_source        Synthetic
_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_formula_units_Z            8
_cell_length_a                   10.203
_cell_length_b                   10.678
_cell_length_c                   10.015
_cell_volume                     1091.111
_database_code_amcsd             0015697
_exptl_crystal_density_diffrn    2.122
_cod_original_formula_sum        'P Mg O7 H7'
_cod_database_code               9009617
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
_atom_site_type_symbol
_atom_site_attached_hydrogens
P -0.00910 0.13280 0.15360 P 0
Mg 0.29720 0.24680 0.08620 Mg 0
O1 -0.08810 0.19950 0.25750 O 0
O2 -0.05170 0.16150 0.01000 O 0
O3 0.13860 0.15330 0.16780 O 0
O4 -0.03370 -0.01290 0.17810 O 0
Ow1 0.16700 0.31310 -0.06160 O 0
Ow2 0.24950 0.41310 0.18950 O 0
Ow3 0.35400 0.09260 -0.03270 O 0
H1 0.17790 0.31930 -0.15730 H 0
H2 0.07990 0.27880 -0.04970 H 0
H3 0.29130 0.49350 0.17660 H 0
H4 0.16630 0.43060 0.23100 H 0
H5 0.35220 0.10690 -0.12520 H 0
H6 0.34610 0.00420 -0.02030 H 0
H7 -0.00260 -0.07000 0.10520 H 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T08:43:01+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015697
