#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/12/9011225.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_9011225
loop_
_publ_author_name
'Boudjada, A.'
'Guitel, J. C.'
_publ_section_title
;Structure cristalline d'un orthoarseniate acide de fer(III) pentahydrate:
 Fe(H2AsO4)3*5H2O Locality: synthetic Note: anisoB's from ICSD
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1402
_journal_page_last               1405
_journal_paper_doi               10.1107/S0567740881006043
_journal_volume                  37
_journal_year                    1981
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As3 Fe H10 O17'
_chemical_name_mineral           Kaatialaite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.8
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.25
_cell_length_b                   19.600
_cell_length_c                   4.72
_cell_volume                     1410.112
_database_code_amcsd             0009745
_exptl_crystal_density_diffrn    2.650
_cod_original_formula_sum        'Fe As3 O17 H10'
_cod_database_code               9011225
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-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
Fe 0.28020 0.17815 0.63090 0.01900 Fe 0
As1 0.19740 0.08334 0.12400 0.01760 As 0
As2 0.22209 0.28278 0.11290 0.01811 As 0
As3 0.42678 0.16266 0.13940 0.01900 As 0
O11 0.18460 0.13970 0.37800 0.02026 O 0
O12 0.26820 0.09530 -0.12800 0.02153 O 0
O13 0.09320 0.07380 -0.00800 0.03420 O 0
O14 0.22480 0.00730 0.26900 0.03040 O 0
O21 0.19660 0.22600 -0.13300 0.02026 O 0
O22 0.12380 0.31060 0.23500 0.03293 O 0
O23 0.28660 0.26220 0.38600 0.02026 O 0
O24 0.27200 0.35200 -0.02000 0.03546 O 0
O31 0.36540 0.13070 0.38800 0.01773 O 0
O32 0.48570 0.09740 0.01300 0.03420 O 0
O33 0.37970 0.20750 -0.11500 0.02280 O 0
O34 0.50420 0.21250 0.30200 0.02786 O 0
Wat1 0.51700 0.32510 0.04200 0.03293 O 2
Wat2 0.92220 0.48670 0.12700 0.03420 O 2
Wat3 0.91710 0.02420 0.38200 0.03800 O 2
Wat4 0.68060 0.07710 0.08700 0.03546 O 2
Wat5 0.92160 0.14080 0.05500 0.03673 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
;
2023-05-10T18:53:04+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 0009745
