#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/24/4002430.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_4002430
loop_
_publ_author_name
'Vaughan, D.E.W.'
'Yennawar, H.P.'
'Perrotta, J.'
_publ_section_title
;
 Synthesis and structure of an aluminophosphate built from 3-rings
;
_journal_name_full               'Chemistry of Materials (1,1989-)'
_journal_page_first              3611
_journal_page_last               3615
_journal_volume                  18
_journal_year                    2007
_chemical_formula_sum            'Al H K O5 P'
_chemical_name_systematic        'K Al P O4 (O H)'
_space_group_IT_number           52
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.741
_cell_length_b                   10.2211
_cell_length_c                   6.2239
_cell_volume                     810.520
_citation_journal_id_ASTM        CMATEX
_cod_data_source_file            Vaughan_CMATEX_2007_1299.cif
_cod_data_source_block           H1Al1K1O5P1
_cod_original_cell_volume        810.52
_cod_original_formula_sum        'H1 Al1 K1 O5 P1'
_cod_database_code               4002430
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z
x,-y+1/2,-z+1/2
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x-1/2,y,-z
-x,y-1/2,z-1/2
x-1/2,-y-1/2,z-1/2
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
O1 O-2 0.65148 0.52216 0.0676 1 0.0
Al2 Al+3 0.5 0.5 0 1 0.0
Al1 Al+3 0.86744 0.75 -0.25 1 0.0
P1 P+5 0.43341 0.75 -0.25 1 0.0
K1 K+1 0.65176 0.82247 0.03795 1 0.0
O3 O-2 0.86541 0.78133 0.0543 1 0.0
O2 O-2 0.50791 0.6347 -0.2005 1 0.0
O4 O-2 0.76472 0.62089 -0.216 1 0.0
O5 O-2 0.47281 0.61886 0.2257 1 0.0
P2 P+5 0.75 0.5 -0.0706 1 0.0
