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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/1/52/91/1529151.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_1529151
loop_
_publ_author_name
'Osorio-Guillen, J.M.'
'Holm, B.'
'Johansson, B.'
'Ahuja, R.'
_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 Li O4 P'
_chemical_name_systematic        'Li 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                   10.2941
_cell_length_b                   5.9862
_cell_length_c                   4.6752
_cell_volume                     288.098
_citation_journal_id_ASTM        SSIOD3
_cod_data_source_file            Osorio-Guillen_SSIOD3_2004_5.cif
_cod_data_source_block           Fe1Li1O4P1
_cod_original_cell_volume        288.0977
_cod_original_formula_sum        'Fe1 Li1 O4 P1'
_cod_struct_determination_method theoretical
_cod_database_code               1529151
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
O1 O-2 0.09012 0.25 0.74619 1 0.0
Li1 Li+1 0 0 0 1 0.0
O3 O-2 0.16246 0.04188 0.28168 1 0.0
O2 O-2 0.45112 0.25 0.22126 1 0.0
Fe1 Fe+2 0.27825 0.25 0.97516 1 0.0
P1 P+5 0.08979 0.25 0.4163 1 0.0
