#------------------------------------------------------------------------------
#$Date: 2016-11-15 03:21:40 +0100 (mar 15 de nov de 2016) $
#$Revision: 188435 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/45/1544552.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_1544552
loop_
_publ_author_name
'Pellicer-Porres, J.'
'Saitta, A.M.'
'Polian, A.'
'Itie, J.P.'
'Hanfland, M.'
_publ_section_title
;
 Six-fold-coordinated phosphours by oxygen in AlPO4 quartz homeotype under
 high pressure :Sample at 97.5 GPa
;
_journal_name_full               'Nature Materials'
_journal_page_first              698
_journal_page_last               702
_journal_volume                  6
_journal_year                    2007
_chemical_formula_sum            'Al O4 P'
_chemical_name_common            'AlPO4 monoclinic CaCl2 structure @ 97.5 GPa'
_space_group_IT_number           10
_space_group_name_H-M_alt        'P 1 2/m 1'
_symmetry_space_group_name_Hall  '-P 2y'
_symmetry_space_group_name_H-M   'P 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 87.4(2)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.838(1)
_cell_length_b                   2.506(5)
_cell_length_c                   4.036(8)
_cell_volume                     38.78(11)
_cod_data_source_file            AlPO4-mCaCl2.cif
_cod_data_source_block           AlPO4_CaCl2
_cod_original_formula_sum        'Al P O4'
_cod_database_code               1544552
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-x, y, -z'
'x, -y, z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Al 1.0 0.000000 0.000000 0.000000 Biso 1.000000 Al
P 1.0 0.500000 0.500000 0.500000 Biso 1.000000 P
O1 1.0 0.690(2) 0.000000 0.3300(10) Biso 1.000000 O
O2 1.0 0.7740(10) 0.500000 0.8140(10) Biso 1.000000 O
