#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/21/9012198.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_9012198
loop_
_publ_author_name
'Haussuhl, S.'
'Middendorf, B.'
'Dorffel, M.'
_publ_section_title
;
 Structure and properties of hopeites (MgxZn1-x)3(PO4)2*4H2O
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              9
_journal_page_last               16
_journal_paper_doi               10.1016/0022-4596(91)90268-M
_journal_volume                  93
_journal_year                    1991
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H8 Mg0.62 O12 P2 Zn2.38'
_chemical_name_mineral           Hopeite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.594
_cell_length_b                   18.333
_cell_length_c                   5.029
_cell_volume                     976.731
_database_code_amcsd             0013717
_exptl_crystal_density_diffrn    2.943
_cod_original_formula_sum        'Mg.62 Zn2.38 P2 O12 H8'
_cod_database_code               9012198
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-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_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
MgM 0.26247 0.25000 0.07290 0.62000 0.01860 Mg 0
ZnM 0.26247 0.25000 0.07290 0.38000 0.01860 Zn 0
Zn 0.14241 0.49897 0.20834 1.00000 0.01240 Zn 0
P 0.39693 0.40469 0.22700 1.00000 0.01110 P 0
O4 0.35910 0.32730 0.28200 1.00000 0.01960 O 0
O5 0.09970 0.57920 0.43050 1.00000 0.02680 O 0
O6 0.02530 0.42180 0.14150 1.00000 0.02030 O 0
O7 0.30090 0.45970 0.36190 1.00000 0.01560 O 0
Wat1 0.10650 0.75000 0.25810 1.00000 0.02230 O 2
Wat2 0.11450 0.25000 0.34500 1.00000 0.02730 O 2
Wat3 0.33610 0.67000 0.33940 1.00000 0.02570 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
;
2023-05-10T18:53:51+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 0013717
