#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 08/13/2021 17:01:31

data_5yOhtAoR
_audit_creation_date            2021-08-13
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Chem. Mater."
_citation_journal_volume        33
_citation_page_first            6108
_citation_page_last             6119
_citation_article_id            .
_citation_year                  2021
_citation_DOI                   10.1021/acs.chemmater.1c01669

loop_
_citation_author_name
"S. Singh"
"P. K. Jha"
"M. Avdeev"
"W. Zhang"
"K. Jayanthi"
"A. Navrotsky"
"H. N. Alshareef"
"P. Barpanda"

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     15
_experiment_temperature     3

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM1+ 1  1  . primary 2 .

_exptl_crystal_magnetic_properties_details
;
NPD
Polymorph
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep as primary
FM along b
;

_parent_space_group.name_H-M_alt  "P 2_1/c"
_parent_space_group.IT_number                       14
_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  14.75
_space_group_magn.name_BNS  "P 2_1/c"
_space_group_magn.point_group_name  "2/m"
_space_group_magn.point_group_number  "5.1.12"
_cell_length_a                 4.95705
_cell_length_b                 7.98479
_cell_length_c                 8.70763
_cell_angle_alpha              90.0000
_cell_angle_beta               121.865
_cell_angle_gamma              90.0000

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 -x,y+1/2,-z+1/2,+1 
3 -x,-y,-z,+1 
4 x,-y+1/2,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
Ni1 Ni 0.00000 0.00000 0.00000 1
Li1 Li 0.01700 0.64000 0.10500 1
S1 S 0.34200 0.30960 0.30690 1
O1 O 0.19020 0.42080 0.15610 1
O2 O 0.20230 0.13280 0.24580 1
O3 O 0.28830 0.35380 0.45390 1
O4 O 0.68020 0.30160 0.38030 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
_atom_site_moment.magnitude
Ni1 2.29(6) 0.0 0.0 mx,my,mz  2.29(6)

