#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 16:55:03
# Database entry: 0.95 LiFePO4
# Cif-like file for the case 0.95


data_5yOhtAoR
_audit_creation_date            2017-11-19
_audit_creation_method          "Bilbao Crystallographic Server"

_chemical_name_systematic
;
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Li Fe P O4'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Chem. Mate."
_citation_journal_volume        15
_citation_page_first            4082
_citation_page_last             4090
_citation_article_id            .
_citation_year                  2003
_citation_DOI                   10.1021/cm0300462

loop_
_citation_author_name
"G. Rousse"
"J. Rodriguez-Carvajal"
"S. Patoux"
"C. Masquelier"






_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     52
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
? ? ? ? ? ? ?

_exptl_crystal_magnetic_properties_details
;
NPD
atomic positions and unit cell from 300K measurement
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep active: i.e. equivalence of irrep and magnetic space group assignment.
magnetic point group symmetry allows linear magnetoelectricity
;

_parent_space_group.name_H-M_alt  'P  n  m  a'
_parent_space_group.IT_number                       62
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 0]

_parent_space_group.child_transform_Pp_abc  'a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,0'


_space_group_magn.number_BNS  62.445
_space_group_magn.name_BNS  "P  n  m  a'  "
_space_group_magn.point_group_name  "m'mm"
_space_group_magn.point_group_number  "8.3.26"
_cell_length_a                 10.3377(5)
_cell_length_b                 6.0112(2)
_cell_length_c                 4.6950(2)
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_cell_angle_gamma              90.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1
2 -x+1/2,-y,z+1/2,+1
3 -x+1/2,y+1/2,z+1/2,+1
4 x,-y+1/2,z,+1
5 x+1/2,-y+1/2,-z+1/2,-1
6 -x,y+1/2,-z,-1
7 -x,-y,-z,-1
8 x+1/2,y,-z+1/2,-1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li1 Li 0.00000 0.00000 0.00000 1
Fe1 Fe 0.2822(2) 0.25000 0.9738(5) 1
P1 P 0.0950(3) 0.25000 0.418(6) 1
O1 O 0.09713(3) 0.25000 0.7428(7) 1
O2 O 0.4573(3) 0.25000 0.2067(7) 1
O3 O 0.166(3) 0.0464(4) 0.2851(4) 1

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Fe1 0.0 -4.19(5) 0.0 0,my,0

