#------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/73/9017389.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_9017389
loop_
_publ_author_name
'Catti, M.'
'Chiari, G.'
'Ferraris, G.'
_publ_section_title
;
 The structure of ferrarisite, Ca5(HAsO4)2(AsO4)2*9H2O:
 disorder, hydrogen bonding, and polymorphism with guerinite
;
_journal_name_full               'Bulletin de Mineralogie'
_journal_page_first              541
_journal_page_last               546
_journal_volume                  103
_journal_year                    1980
_chemical_compound_source        'Sainte Marie-aux-Mines, Alsace, France'
_chemical_formula_sum            'As4 Ca5 H16 O25'
_chemical_name_mineral           Ferrarisite
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.16
_cell_angle_beta                 92.94
_cell_angle_gamma                99.20
_cell_formula_units_Z            1
_cell_length_a                   8.294
_cell_length_b                   6.722
_cell_length_c                   11.198
_cell_volume                     588.904
_database_code_amcsd             0012071
_exptl_crystal_density_diffrn    2.583
_cod_data_source_file            inputs/fixed/downloads/14/14338.cif
_cod_data_source_block           14338
_cod_original_formula_sum        'Ca5 As4 O25 H16'
_cod_database_code               9017389
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_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca1 0.68248 0.61888 0.92486 1.00000 ? Ca 0
Ca2 0.14429 0.80632 0.92317 1.00000 ? Ca 0
Ca3 0.00000 0.00000 0.50000 1.00000 ? Ca 0
As1 0.52429 0.05829 0.84251 1.00000 ? As 0
As2 0.00723 0.26663 0.83694 1.00000 ? As 0
O1 0.49770 0.29860 0.92070 1.00000 ? O 0
O2 0.65620 -0.03600 0.91970 1.00000 ? O 0
O3 0.34590 -0.11160 0.79340 1.00000 ? O 0
O-h4 0.59640 0.06660 0.70060 1.00000 ? O 0
O5 0.15010 0.44930 0.80800 1.00000 ? O 0
O6 0.08470 0.15220 0.93890 1.00000 ? O 0
O7 -0.14650 0.37210 0.90660 1.00000 ? O 0
O8 -0.07250 0.07640 0.70290 1.00000 ? O 0
Ow1 0.47470 0.53090 0.74430 1.00000 ? O 0
Ow2 0.89290 0.71390 0.77240 1.00000 ? O 0
Ow3 0.11050 0.36270 0.55520 1.00000 ? O 0
Ow4 0.25540 -0.05310 0.57180 1.00000 ? O 0
Wat5 0.69110 0.42880 0.56970 0.50000 ? O 2
HOh4 0.69000 0.08100 0.71200 1.00000 0.03800 H 0
Hw1  0.38100 0.47100 0.77700 1.00000 0.03800 H 0
Hw21 0.90100 0.84300 0.74700 1.00000 0.03800 H 0
Hw22 0.87600 0.59600 0.70600 1.00000 0.03800 H 0
Hw31 0.21200 0.44700 0.51400 1.00000 0.03800 H 0
Hw32 0.13300 0.42900 0.64700 1.00000 0.03800 H 0
Hw4 0.25300 -0.06800 0.65700 1.00000 0.03800 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
;
2023-05-18T11:43:20+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 0012071
_cod_duplicate_entry 9009708
