#------------------------------------------------------------------------------
#$Date: 2022-02-18 05:22:09 +0100 (vie 18 de feb de 2022) $
#$Revision: 273025 $
#$URL: svn://www.crystallography.net/cod/cif/1/55/00/1550017.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_1550017
loop_
_publ_author_name
'Kanzaki, M.'
_publ_section_title
;
 Temperature-induced phase transition of AlPO4-moganite studies by in-situ
 Raman spectroscopy : beta phase model optimized by DFT
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              126
_journal_page_last               134
_journal_volume                  113
_journal_year                    2018
_chemical_formula_sum            'Al O4 P'
_chemical_name_common            'AlPO4 moganite beta phase'
_chemical_name_mineral           'AlPO4 moganite beta phase'
_space_group_IT_number           49
_space_group_name_Hall           '-P 2a 2'
_space_group_name_H-M_alt        'P m a a'
_symmetry_space_group_name_Hall  '-P 2a 2'
_symmetry_space_group_name_H-M   'P m a a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   9.06820
_cell_length_b                   4.89040
_cell_length_c                   10.97930
_cell_volume                     486.900
_diffrn_ambient_temperature      1
_cod_data_source_file            AlPO4-moganite-beta-DFT.cif
_cod_data_source_block           AlPO4_moganite_beta_DFT
_cod_depositor_comments          'Journal name was wrong, and corrected.'
_cod_original_formula_sum        'Al P O4'
_cod_database_code               1550017
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'x, -y, -z'
'-x, y, z'
'-x+1/2, y, -z'
'x+1/2, -y, z'
'-x+1/2, -y, z'
'x+1/2, 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
P1 1.0 0.250000 0.000000 0.000000 Biso 1.000000 P
P2 1.0 0.000000 0.238500 0.666400 Biso 1.000000 P
Al1 1.0 0.250000 0.500000 0.500000 Biso 1.000000 Al
Al2 1.0 0.000000 0.254500 0.166700 Biso 1.000000 Al
O1 1.0 0.000000 0.066700 0.301900 Biso 1.000000 O
O2 1.0 0.000000 0.402800 0.786300 Biso 1.000000 O
O3 1.0 0.155200 0.185900 0.080100 Biso 1.000000 O
O4 1.0 0.861100 0.298900 0.592500 Biso 1.000000 O
