#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/42/9014258.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_9014258
loop_
_publ_author_name
'Kampf, A. R.'
'Mills, S. J.'
'Rossman, G. R.'
'Steele, I. M.'
'Pluth, J. J.'
'Favreau, G.'
_publ_section_title
;
 Afmite, Al3(OH)4(H2O)3(PO4)(PO3OH)*H2O,a new mineral from Fumade, Tarn, France:
 description and crystal structure
 T = 298 K
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              269
_journal_page_last               277
_journal_paper_doi               10.1127/0935-1221/2011/0023-2093
_journal_volume                  23
_journal_year                    2011
_chemical_compound_source        'Fumade, Tarn, France'
_chemical_formula_sum            'Al3 H13 O16 P2'
_chemical_name_mineral           Afmite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.773
_cell_angle_beta                 91.141
_cell_angle_gamma                115.58
_cell_formula_units_Z            2
_cell_length_a                   7.386
_cell_length_b                   7.716
_cell_length_c                   11.345
_cell_volume                     571.551
_database_code_amcsd             0018452
_exptl_crystal_density_diffrn    2.394
_cod_original_formula_sum        'Al3 P2 O16 H13'
_cod_database_code               9014258
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
Al1 0.18640 0.83050 0.71260 0.02600 Al 0
Al2 0.21340 0.45440 0.68790 0.02400 Al 0
Al3 0.30420 0.85750 0.29720 0.01800 Al 0
P1 0.32820 0.14140 0.54400 0.01800 P 0
P2 0.06330 0.15070 0.85650 0.02700 P 0
O1 0.18580 0.97180 0.59710 0.02400 O 0
O2 0.32400 0.08020 0.40910 0.03000 O 0
O3 0.54440 0.21560 0.60070 0.03100 O 0
O4 0.26770 0.31120 0.55760 0.02200 O 0
O5 0.21630 0.30950 0.80130 0.02000 O 0
O6 0.10410 0.97300 0.83890 0.02400 O 0
O7 0.84370 0.09430 0.81690 0.01600 O 0
O-H8 0.10610 0.23420 0.99620 0.02100 O 1
O-H9 0.23520 0.64310 0.60190 0.02700 O 1
O-H10 0.92880 0.30420 0.64070 0.02700 O 1
O-H11 0.15020 0.63270 0.80780 0.02200 O 1
O-H12 0.46220 0.98480 0.77630 0.03400 O 1
Wat13 0.50980 0.60400 0.74430 0.02700 O 2
Wat14 0.89180 0.65970 0.65230 0.02600 O 2
Wat15 0.25890 0.61280 0.17670 0.02900 O 2
Wat16 0.47780 0.76730 0.99210 0.05200 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
;
2023-05-10T18:55:02+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 0018452
