#\#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     35
_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 100K 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.
;


_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                 9.180564
_cell_length_b                 9.048310
_cell_length_c                 13.580979
_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 0.46400 0.75000 0.37400 1.
Li1_2 Li 0.53600 0.25000 0.12600 1.
Li2_1 Li 0.69000 0.63800 0.67000 0.5
Li2_2 Li 0.31000 0.13800 0.83000 0.5
Fe_1 Fe 0.84620 0.60590 0.36500 1.
Fe_2 Fe 0.15380 0.10590 0.13500 1.
S1_1 S 0.62650 0.80800 0.51020 1.
S1_2 S 0.37350 0.30800 0.98980 1.
S2_1 S 0.59040 0.44110 0.26830 1.
S2_2 S 0.40960 0.94110 0.23170 1.
O11_1 O 0.46670 0.78900 0.52830 1.
O11_2 O 0.53330 0.28900 0.97170 1.
O12_1 O 0.64600 0.96290 0.47260 1.
O12_2 O 0.35400 0.46290 0.02740 1.
O13_1 O 0.63700 0.71930 0.41750 1.
O13_2 O 0.36300 0.21930 0.08250 1.
O14_1 O 0.74270 0.78200 0.58600 1.
O14_2 O 0.25730 0.28200 0.91400 1.
O21_1 O 0.49300 0.48900 0.35070 1.
O21_2 O 0.50700 0.98900 0.14930 1.
O22_1 O 0.52660 0.49600 0.17380 1.
O22_2 O 0.47340 0.99600 0.32620 1.
O23_1 O 0.58730 0.27680 0.28160 1.
O23_2 O 0.41270 0.77680 0.21840 1.
O24_1 O 0.75060 0.47100 0.27310 1.
O24_2 O 0.24940 0.97100 0.22690 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
Fe_1 3.49(12) 3.32(9) 0.0 mx,my,mz
Fe_2 -3.49 -3.32 0.0 mx,my,mz


