#------------------------------------------------------------------------------
#$Date: 2023-05-18 10:14:51 +0300 (Thu, 18 May 2023) $
#$Revision: 283850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/75/9007571.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_9007571
loop_
_publ_author_name
'Ferraris, G.'
'Franchini-Angela M'
_publ_section_title
;
 Hydrogen bonding in the crystalline state. Crystal structure of MgHAsO4*7H2O
 roesslerite
 Note: B(1,3) of O2 was altered to reproduce axial lengths
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              286
_journal_page_last               292
_journal_paper_doi               10.1107/S0567740873002360
_journal_volume                  29
_journal_year                    1973
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As H15 Mg O11'
_chemical_name_mineral           Rosslerite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.15
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.6918
_cell_length_b                   25.744
_cell_length_c                   11.538
_cell_volume                     1979.670
_database_code_amcsd             0009474
_exptl_crystal_density_diffrn    1.948
_cod_original_formula_sum        'Mg As O11 H15'
_cod_database_code               9007571
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-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
Mg1 0.00000 0.44902 0.25000 ? Mg 0
Mg2 0.50000 0.22076 0.25000 ? Mg 0
As 0.05256 0.09415 0.04532 ? As 0
O1 0.29150 0.08180 0.09080 ? O 0
O2 -0.04900 0.13370 0.14330 ? O 0
O3 -0.08420 0.03830 0.04510 ? O 0
O4 0.02310 0.12300 -0.08390 ? O 0
Ow1 0.04510 0.44450 0.42770 ? O 0
Ow2 0.21740 0.39110 0.24230 ? O 0
Ow3 -0.21250 0.50620 0.25730 ? O 0
Ow4 0.21020 0.22060 0.17550 ? O 0
Ow5 0.41410 0.27590 0.36660 ? O 0
Ow6 0.44020 0.16150 0.36820 ? O 0
Ow7 0.00970 0.30470 0.39490 ? O 0
H1 0.14800 0.45200 0.46000 0.03800 H 0
H2 -0.04700 0.44300 0.47900 0.04179 H 0
H3 0.29000 0.38600 0.29400 0.03293 H 0
H4 0.29100 0.39100 0.19000 0.02533 H 0
H5 -0.28000 0.51900 0.31500 0.03800 H 0
H6 -0.23000 0.52300 0.20800 0.05066 H 0
H7 0.13600 0.19800 0.16500 0.06333 H 0
H8 0.14000 0.25000 0.15000 0.02913 H 0
H9 0.27600 0.28200 0.37100 0.05573 H 0
H10 0.47500 0.30600 0.38700 0.04686 H 0
H11 0.53200 0.13900 0.36700 0.02533 H 0
H12 0.33200 0.14700 0.36500 0.03420 H 0
H13 0.01500 0.30500 0.46600 0.05066 H 0
H14 -0.03700 0.33200 0.36200 0.05699 H 0
H15 0.00000 0.13400 0.25000 0.07599 H 0
H16 0.00000 0.00000 0.00000 0.06586 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
;
2023-05-18T08:42:08+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 0009474
