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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/91/1529152.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_1529152
loop_
_publ_author_name
'Osorio-Guillen, J.M.'
'Holm, B.'
'Ahuja, R.'
'Johansson, B.'
_publ_section_title
;
 A theoretical study of olivine Li M P O4 cathodes
;
_journal_name_full               'Solid State Ionics'
_journal_page_first              221
_journal_page_last               227
_journal_paper_doi               10.1016/j.ssi.2003.09.015
_journal_volume                  167
_journal_year                    2004
_chemical_formula_sum            'Fe O4 P'
_chemical_name_systematic        'Fe (P O4)'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9284
_cell_length_b                   5.8567
_cell_length_c                   4.8376
_cell_volume                     281.295
_citation_journal_id_ASTM        SSIOD3
_cod_data_source_file            Osorio-Guillen_SSIOD3_2004_6.cif
_cod_data_source_block           Fe1O4P1
_cod_original_cell_volume        281.2951
_cod_original_formula_sum        'Fe1 O4 P1'
_cod_struct_determination_method theoretical
_cod_database_code               1529152
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-y-1/2,z
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
Fe1 Fe+3 0.2794 0.25 0.96063 1 0.0
P1 P+5 0.09447 0.25 0.40796 1 0.0
O3 O-2 0.16944 0.04626 0.26008 1 0.0
O2 O-2 0.44784 0.25 0.16331 1 0.0
O1 O-2 0.11743 0.25 0.73412 1 0.0
