#\#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     42
_experiment_temperature     2


loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM1- 1 1 . primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD
positional structure from a measurement at 100K
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (8 possible)
1-dim irrep active
;

_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  'a,b,c;0,0,0'


_space_group_magn.number_BNS  61.437
_space_group_magn.name_BNS  "P b' c' a'"
_space_group_magn.point_group_name  "m'm'm'"
_space_group_magn.point_group_number  "8.5.28"
_cell_length_a                 9.158921
_cell_length_b                 8.918134
_cell_length_c                 13.395553
_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+1/2,-z,+1
3 -x,y+1/2,-z+1/2,+1
4 -x+1/2,-y,z+1/2,+1
5 -x,-y,-z,-1
6 -x+1/2,y+1/2,z,-1
7 x,-y+1/2,z+1/2,-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 0.44210 0.70210 0.37900 1
Fe Fe 0.85910 0.60760 0.37190 1
S1 S 0.65210 0.81270 0.50610 1
S2 S 0.58150 0.43570 0.27400 1
O11 O 0.49730 0.79300 0.52650 1
O12 O 0.68800 0.97400 0.48810 1
O13 O 0.68950 0.72710 0.41720 1
O14 O 0.74030 0.76640 0.59560 1
O21 O 0.48820 0.49770 0.35300 1
O22 O 0.51990 0.47730 0.17600 1
O23 O 0.58540 0.27010 0.27420 1
O24 O 0.73010 0.49640 0.27750 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 0.0 0.0 4.12(9) mx,my,mz
