#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 16:54:34
# Database entry: 0.83 LiFeP2O7
# Cif-like file for the case 0.83


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 P2 O7'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Solid State Sciences"
_citation_journal_volume        4
_citation_page_first            973
_citation_page_last             978
_citation_article_id            .
_citation_year                  2002
_citation_DOI                   10.1016/S1293-2558(02)01347-X

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






_atomic_positions_source_database_code_ICSD   95751
_atomic_positions_source_other               .

_transition_temperature     22
_experiment_temperature     1.5

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

_exptl_crystal_magnetic_properties_details
;
NPD
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (2 possible)
1-dim active irrep
Weak FE along y is symmetry-allowed
;

_parent_space_group.name_H-M_alt  'P  2_1'
_parent_space_group.IT_number                       4
_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  4.7
_space_group_magn.name_BNS  "P  2_1"
_space_group_magn.point_group_name  "2"
_space_group_magn.point_group_number  "3.1.6"
_cell_length_a                 4.80910
_cell_length_b                 8.05740
_cell_length_c                 6.92800
_cell_angle_alpha              90.00
_cell_angle_beta               109.38
_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,y+1/2,-z,+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 0.80300 0.38400 0.81900 1
Fe1 Fe 0.21950 0.25000 0.23400 1
P1 P 0.79390 0.47040 0.41660 1
P2 P 0.60080 0.07090 0.98020 1
O1 O 0.40290 0.07220 0.10990 1
O2 O 0.81410 0.21560 0.01980 1
O3 O 0.13180 0.06160 0.38130 1
O4 O 0.06190 0.43020 0.36110 1
O5 O 0.24810 0.40560 0.01030 1
O6 O 0.39850 0.10160 0.74750 1
O7 O 0.60820 0.31970 0.41830 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 4.84(4) 0.0 0.9(1) mx,my,mz

