#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 08/28/2019

data_5yOhtAoR
_audit_creation_date            2019-08-28
_audit_creation_method          "Bilbao Crystallographic Server"


_citation_journal_abbrev        "Inorg. Chem."
_citation_journal_volume        55
_citation_page_first            11760
_citation_page_last             11769
_citation_article_id            ?
_citation_year                  2016
_citation_DOI                   10.1021/acs.inorgchem.6b01844

loop_
_citation_author_name
"L. Lander"
"M. Reynaud"
"J. Rodriguez-Carvajal"
"J.-M. Tarascon"
"G. Rousse"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     12
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM3- 1 1 . primary 3 .
mGM4- 1 1 . primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD
Positional structure from a 30K measurement
;

_active_magnetic_irreps_details
;
1k magnetic structure
2 primary irreps
The relative sign between the x and y moment components is arbitrary. The domain related configuration has opposite y components and is the one shown in the figure of the original reference.
;

_parent_space_group.name_H-M_alt  'P b c a'
_parent_space_group.IT_number                       61
_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  '-b,-c,a;0,0,0'


_space_group_magn.number_BNS  14.77
_space_group_magn.name_BNS  "P 2_1'/c"
_space_group_magn.point_group_name  "2'/m"
_space_group_magn.point_group_number  "5.3.14"
_cell_length_a                 9.269688
_cell_length_b                 9.200879
_cell_length_c                 13.669522
_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,z+1/2,-1
4 -x,-y,-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_1 Li 0.48900 0.71200 0.35510 1
Li1_2 Li 0.51100 0.21200 0.14490 1
Li2_1 Li 0.74700 0.56050 0.62360 1
Li2_2 Li 0.25300 0.06050 0.87640 1
Fe1_1 Fe 0.86350 0.60240 0.37630 1
Fe1_2 Fe 0.13650 0.10240 0.12370 1
S1_1 S 0.66000 0.81290 0.51080 1
S1_2 S 0.34000 0.31290 0.98920 1
S2_1 S 0.57770 0.42500 0.27340 1
S2_2 S 0.42230 0.92500 0.22660 1
O1_1 O 0.50100 0.80040 0.51980 1
O1_2 O 0.49900 0.30040 0.98020 1
O2_1 O 0.71070 0.96660 0.49970 1
O2_2 O 0.28930 0.46660 0.00030 1
O3_1 O 0.68720 0.72870 0.41930 1
O3_2 O 0.31280 0.22870 0.08070 1
O4_1 O 0.74550 0.74110 0.59040 1
O4_2 O 0.25450 0.24110 0.90960 1
O5_1 O 0.48470 0.50030 0.34700 1
O5_2 O 0.51530 0.00030 0.15300 1
O6_1 O 0.53260 0.46430 0.17200 1
O6_2 O 0.46740 0.96430 0.32800 1
O7_1 O 0.56840 0.26330 0.27860 1
O7_2 O 0.43160 0.76330 0.22140 1
O8_1 O 0.72940 0.47750 0.27800 1
O8_2 O 0.27060 0.97750 0.22200 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 2.70(5) 1.27(8) 0.0 mx,my,mz
Fe1_2 -2.7 -1.27 0.0 mx,my,mz

