#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:16:37
# Database entry: 1.155 LiFeSO4F
# Cif-like file for the case 1.155


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 S O4 F'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Chem. Mater."
_citation_journal_volume        23
_citation_page_first            2922
_citation_page_last             2930
_citation_article_id            .
_citation_year                  2011
_citation_DOI                   10.1021/cm200465u

loop_
_citation_author_name
"B.C. Melot"
"G. Rousse"
"J.-N. Chotard"
"M. Ati"
"J. Rodriguez-Carvajal"
"M.C. Kemei"
"J.-M. Tarascon"




_atomic_positions_source_database_code_ICSD   182944
_atomic_positions_source_other               .

_transition_temperature     25
_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
The two independent Fe sites have been forced to have opposite and equal moments.
;

_active_magnetic_irreps_details
;
1k magnetic structure
;

_parent_space_group.name_H-M_alt  'P  -1'
_parent_space_group.IT_number                       2
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/2 1/2 0]

_parent_space_group.child_transform_Pp_abc  '2a,2b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '-c,1/2a+1/2b,a;0,0,0'


_space_group_magn.number_BNS  2.7
_space_group_magn.name_BNS  "P_S  -1"
_space_group_magn.point_group_name  "-11'"
_space_group_magn.point_group_number  "2.2.4"
_cell_length_a                 10.36010
_cell_length_b                 10.98330
_cell_length_c                 7.22890
_cell_angle_alpha              106.49
_cell_angle_beta               107.19
_cell_angle_gamma              97.91

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1
2 -x,-y,-z,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/2,y+1/2,z,+1
3 x+1/2,y,z,-1
4 x,y+1/2,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 0.13500 0.31700 0.75700 1
Fe1 Fe 0.00000 0.00000 0.50000 1
Fe2 Fe 0.00000 0.00000 0.00000 1
S1 S 0.16220 0.31905 0.24950 1
O1 O 0.29880 0.37345 0.41190 1
O2 O 0.05315 0.32035 0.34480 1
O3 O 0.15990 0.17820 0.14580 1
O4 O 0.13950 0.38540 0.10160 1
F1 F 0.06295 0.45720 0.75520 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 1.73(5) -2.73(4) 1.36(5) mx,my,mz
Fe2 -1.73 2.73 -1.36 mx,my,mz

