#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 27/07/2021 

data_5yOhtAoR
_audit_creation_date            2021-07-27
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "PHYSICAL REVIEW MATERIALS"
_citation_journal_volume        4
_citation_page_first            .
_citation_page_last             .
_citation_article_id            054416
_citation_year                  2020
_citation_DOI                   10.1103/PhysRevMaterials.4.054416

loop_
_citation_author_name
"K. Lu"
"D. Sapkota"
"L. DeBeer-Schmitt"
"Y. Wu"
"H. B. Cao"
"N. Mannella"
"D. Mandrus"
"A. A. Aczel"
"G. J. MacDougall"

_atomic_positions_source_database_code_ICSD  42650
_atomic_positions_source_other               .

_temperature_position_structure         293
_temperature_atom_positions             .              
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_transition_temperature  50
_experiment_temperature  4.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM5  2  2  special  primary  1  .

_exptl_crystal_magnetic_properties_details
;
NSD
Position structure is not specified. Here one from another study at 293K is used
Direction of the V moments on the xy plane is undetermined. Here a direction of maximal symmetry, which allows the observed weak FM is chosen.
FM along c
See #2.72 for a very different model of this phase
;

_active_magnetic_irreps_details
;
1k magnetic structure
2-dim irrep along a special direction as primary
;

_parent_space_group.name_H-M_alt  'P 6_3 2 2'
_parent_space_group.IT_number                       182
_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,a+2b,c;0,0,0'

_space_group_magn.number_BNS  20.33
_space_group_magn.name_BNS  "C 2' 2' 2_1"
_cell_length_a             5.73870
_cell_length_b             5.73870
_cell_length_c             12.11260
_cell_angle_alpha          90.00
_cell_angle_beta           90.00
_cell_angle_gamma          120.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 -x,-y,z+1/2,+1 
3 x-y,-y,-z,-1 
4 -x+y,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
Nb1 Nb 0.00000 0.00000 0.00000
Nb2 Nb 0.33333 0.66667 0.99600
V1 V 0.33333 0.66667 0.25000
S1_1 S 0.66330 0.00110 0.12980
S1_2 S  0.99890 0.66220 0.12980
S1_3 S  0.33780 0.33670 0.12980

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
V1 1.50(9) 0.00000 0.00000 mx,0,mz  1.50(9)

