#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/13/8101312.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_8101312
loop_
_publ_author_name
'Fratzky, Dietmar'
'Scheneider, Matthias'
'Meisel, Manfred'
_publ_section_title
;
Crystal structure of aluminium cyclononaphosphate, Al₃P₉O₂₇
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              341
_journal_page_last               342
_journal_volume                  215
_journal_year                    2000
_chemical_formula_moiety
;
3Al^n-^  [P~9~O~27~]^9-^
;
_chemical_formula_structural     'Al3 P9 O27'
_chemical_formula_sum            'Al3 O27 P9'
_chemical_formula_weight         791.4
_chemical_name_common
;
aluminium cyclononaphosphate
;
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            8
_cell_length_a                   10.935(2)
_cell_length_b                   10.935(2)
_cell_length_c                   9.191(2)
_cell_measurement_temperature    293(2)
_cell_volume                     951.8(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.702
_cod_database_code               8101312
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, 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_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.20517(10) 0.0000 0.2500 0.0071(2) Uani 1 d S . .
Al1 Al 0.0000 0.0000 0.0000 0.0076(4) Uani 1 d S . .
Al2 Al 0.6667 0.3333 -0.00211(17) 0.0102(3) Uani 1 d S . .
P2 P 0.44583(8) 0.28727(8) 0.24318(8) 0.00663(19) Uani 1 d . . .
O1 O 0.1175(2) -0.0383(2) 0.1165(3) 0.0128(5) Uani 1 d . . .
O2 O 0.5359(2) 0.3541(2) 0.1143(3) 0.0147(5) Uani 1 d . . .
O3 O 0.6831(3) 0.4839(3) -0.1145(3) 0.0194(5) Uani 1 d . . .
O4 O 0.3590(2) 0.1227(2) 0.2150(3) 0.0126(5) Uani 1 d . . .
O5 O 0.3239(3) 0.3239(3) 0.2500 0.0116(6) Uani 1 d S . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.483(2) . ?
P1 O1 1.483(2) 5 ?
P1 O4 1.574(2) 5 ?
P1 O4 1.574(2) . ?
Al1 O1 1.874(2) 2 ?
Al1 O1 1.874(2) . ?
Al1 O1 1.874(2) 8 ?
Al1 O1 1.874(2) 3 ?
Al1 O1 1.874(2) 9 ?
Al1 O1 1.874(2) 7 ?
Al2 O3 1.875(3) 3_665 ?
Al2 O3 1.875(3) 2_655 ?
Al2 O3 1.875(3) . ?
Al2 O2 1.888(2) 2_655 ?
Al2 O2 1.888(2) 3_665 ?
Al2 O2 1.888(2) . ?
P2 O3 1.469(2) 10_666 ?
P2 O2 1.479(2) . ?
P2 O5 1.5737(12) . ?
P2 O4 1.580(2) . ?
O3 P2 1.469(2) 10_665 ?
O5 P2 1.5737(12) 4 ?
