#------------------------------------------------------------------------------
#$Date: 2023-05-23 12:03:41 +0300 (Tue, 23 May 2023) $
#$Revision: 283962 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/75/9007504.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_9007504
loop_
_publ_author_name
'Worzala, H.'
_publ_section_title
;
 Die kristallstruktur des arsensaurehydrates 2H3AsO4.H2O
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              987
_journal_page_last               991
_journal_paper_doi               10.1107/S0567740868003602
_journal_volume                  24
_journal_year                    1968
_chemical_formula_structural     2(H3AsO4).H2O
_chemical_formula_sum            'As2 H8 O9'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.6
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.60
_cell_length_b                   13.29
_cell_length_c                   8.24
_cell_volume                     784.049
_database_code_amcsd             0009343
_exptl_crystal_density_diffrn    2.558
_cod_original_formula_sum        'As2 (O9 H8)'
_cod_database_code               9007504
_amcsd_formula_title             2(H3AsO4).H2O
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+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
As1 0.74740 0.10350 0.44090 0.02343 As 0
As2 0.14250 0.13510 0.08480 0.02343 As 0
O-H1 0.31400 0.01900 0.55660 0.03394 O 1
O-H2 0.55090 0.16210 0.43160 0.03394 O 1
O3 0.93060 0.13400 0.59590 0.03394 O 0
O-H4 0.76820 0.12190 0.25000 0.03394 O 1
O5 0.10580 0.09850 0.25840 0.03394 O 0
O-H6 0.93720 0.12410 0.91630 0.03394 O 1
O-H7 0.30890 0.06710 0.05080 0.03394 O 1
O-H8 0.21860 0.24310 0.59040 0.03394 O 1
Wat9 0.51570 0.13210 0.86870 0.03394 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:15:00+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 0009343
