#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/12/9011239.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_9011239
loop_
_publ_author_name
'Catti, M.'
'Ivaldi, G.'
_publ_section_title
;
 On the topotactic dehydration Ca3(AsO4)2*11H2O (phaunouxite) ->
 Ca3(AsO4)2*10H2O (rauenthalite), and the structures of both minerals
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              4
_journal_page_last               10
_journal_paper_doi               10.1107/S0108768183001949
_journal_volume                  39
_journal_year                    1983
_chemical_compound_source        'Sainte Marie-aux-Mines, Alsace, France'
_chemical_formula_sum            'As2 Ca3 H22 O19'
_chemical_name_mineral           Phaunouxite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                88.94
_cell_angle_beta                 91.67
_cell_angle_gamma                113.44
_cell_formula_units_Z            2
_cell_length_a                   12.563
_cell_length_b                   12.181
_cell_length_c                   6.205
_cell_volume                     870.796
_database_code_amcsd             0009785
_exptl_crystal_density_diffrn    2.274
_cod_original_formula_sum        'Ca3 As2 O19 H22'
_cod_database_code               9011239
loop_
_space_group_symop_operation_xyz
x,y,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
Ca1 0.16820 0.56600 0.32080 0.01080 Ca 0
Ca2 0.10840 0.33710 0.84070 0.01080 Ca 0
Ca3 0.16050 0.90970 0.49570 0.01200 Ca 0
As1 0.25980 0.18540 0.16450 0.00970 As 0
As2 0.08590 0.62830 0.77460 0.00840 As 0
O1 0.18140 0.20150 -0.04930 0.01800 O 0
O2 0.16830 0.08450 0.33440 0.01800 O 0
O3 0.32260 0.31660 0.29670 0.01900 O 0
O4 0.36330 0.14360 0.07860 0.01800 O 0
O5 -0.04520 0.63450 0.80970 0.01200 O 0
O6 0.05350 0.48500 0.70660 0.01300 O 0
O7 0.15010 0.71350 0.56170 0.01200 O 0
O8 0.16870 0.67150 0.99930 0.01400 O 0
Wat1 0.36180 0.71270 0.39050 0.02900 O 2
Wat2 0.25150 0.44670 0.55630 0.01900 O 2
Wat3 0.27590 0.48390 0.06350 0.01600 O 2
Wat4 0.05540 0.21580 0.50530 0.01400 O 2
Wat5 -0.08790 0.16960 0.86500 0.01800 O 2
Wat6 0.07190 0.98040 0.78640 0.01800 O 2
Wat7 0.33770 0.93900 0.31820 0.04000 O 2
Wat8 0.30030 0.96970 0.77350 0.04800 O 2
Wat9 0.40230 0.80170 0.82290 0.03900 O 2
Wat10 0.43490 0.30490 0.70680 0.03200 O 2
Wat11 0.45360 0.54260 0.77900 0.02700 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
;
2023-05-10T18:53:05+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 0009785
