#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/46/9014665.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_9014665
loop_
_publ_author_name
'Sutor, D. J.'
_publ_section_title
;
 The crystal and molecular structure of newberyite, MgHPO4*3H2O
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              418
_journal_page_last               422
_journal_paper_doi               10.1107/S0365110X67002889
_journal_volume                  23
_journal_year                    1967
_chemical_compound_source        'Skipton Caves, Victoria, Australia'
_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                   10.215
_cell_length_b                   10.681
_cell_length_c                   10.014
_cell_volume                     1092.592
_database_code_amcsd             0009313
_exptl_crystal_density_diffrn    2.120
_cod_original_formula_sum        'Mg P O7 H7'
_cod_database_code               9014665
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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Mg 0.29683 0.24666 0.08644 0.00912 Mg 0
P -0.00897 0.13254 0.15364 0.00849 P 0
O3 -0.08849 0.20017 0.25682 0.01925 O 0
O4 -0.05097 0.16132 0.00892 0.01646 O 0
O5 0.14006 0.15337 0.16736 0.01406 O 0
O-H6 -0.03371 -0.01235 0.17864 0.01621 O 1
Wat7 0.16684 0.31363 -0.06051 0.02140 O 2
Wat8 0.24894 0.41417 0.18918 0.02039 O 2
Wat9 0.35504 0.09193 -0.03328 0.02736 O 2
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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:55:21+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 0009313
