#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/19/1531991.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1531991
loop_
_publ_author_name
'Poulet, G.'
'Tuel, A.'
'Sautet, P.'
_publ_section_title
;
 Structure of hydrated microporous aluminophosphates: static and molecular
 dynamics approaches of (Al P O4)-34 from first principles calculations
;
_journal_name_full               'J. Phys. Chem. B'
_journal_page_first              8599
_journal_page_last               8608
_journal_volume                  106
_journal_year                    2002
_chemical_formula_sum            'Al O4 P'
_chemical_name_systematic        'Al (P O4)'
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_cell_angle_alpha                94.65
_cell_angle_beta                 94.65
_cell_angle_gamma                94.65
_cell_formula_units_Z            6
_cell_length_a                   9.442
_cell_length_b                   9.442
_cell_length_c                   9.442
_cell_volume                     832.974
_citation_journal_id_ASTM        JPCBFK
_cod_data_source_file            Poulet_JPCBFK_2002_712.cif
_cod_data_source_block           Al1O4P1
_cod_original_cell_volume        832.9745
_cod_original_sg_symbol_Hall     '-R 3 (-y+z,x+z,-x+y+z)'
_cod_original_formula_sum        'Al1 O4 P1'
_cod_database_code               1531991
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
z,x,y
y,z,x
-x,-y,-z
-z,-x,-y
-y,-z,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
P1 P+5 0.3335 0.1112 0.8787 1 0.0
O3 O-2 0.2558 0.2468 0.8942 1 0.0
O1 O-2 0.2515 0.7336 0.9868 1 0.0
O2 O-2 0.1528 0.857 0.4898 1 0.0
O4 O-2 0.034 0.0154 0.3234 1 0.0
Al1 Al+3 0.1005 0.3333 0.8771 1 0.0
