#\#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 B"
_citation_journal_volume        103
_citation_page_first            .
_citation_page_last             .
_citation_article_id            174431
_citation_year                  2021
_citation_DOI                   10.1103/PhysRevB.103.174431

loop_
_citation_author_name
"A. E. Hall"
"D. D. Khalyavin"
"P. Manuel"
"D. A. Mayoh"
"F. Orlandi"
"O. A. Petrenko"
"M. R. Lees"
"G. Balakrishnan"

_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  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  .
mDT2  2  1  special  primary  1  .
mGM2  1  1   .      secondary 1  no
mDT4  2  1  special secondary 1  no
mDT6  2  1  special secondary 1  no

_exptl_crystal_magnetic_properties_details
;
NPD and NSD
Position structure is not specified. Here one from another study at 293K is used
FM along c
See #0.712 for a very different model of this phase
;

_active_magnetic_irreps_details
;
2k magnetic structure
Two irreps as primary
Three secondary irreps
The secondary irrep mGM2 corresponds to the possible induced weak FM along c
;

_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]
k2 [0 0 1/3]

_parent_space_group.child_transform_Pp_abc  'a,b,3c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,a+2b,c;0,0,1/3'

_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             36.33780
_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+2/3,-1 
4 -x+y,y,-z+1/6,-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_1 Nb 0.00000 0.00000 0.00000
Nb1_2 Nb  0.00000 0.00000 0.33333
Nb2_1 Nb 0.33333 0.66667 0.33200
Nb2_2 Nb  0.66667 0.33333 0.49867
Nb2_3 Nb  0.33333 0.66667 0.66533
V1_1 V 0.33333 0.66667 0.08333
V1_2 V  0.66667 0.33333 0.25000
S1_1 S 0.66330 0.00110 0.04327
S1_2 S  0.99890 0.66220 0.04327
S1_3 S  0.33780 0.33670 0.04327
S1_4 S  0.33670 0.99890 0.20993
S1_5 S  0.00110 0.33780 0.20993
S1_6 S  0.66220 0.66330 0.20993
S1_7 S  0.66330 0.00110 0.37660
S1_8 S  0.99890 0.66220 0.37660
S1_9 S  0.33780 0.33670 0.37660

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 0.90(5) 0.00000 1.21(12) mx,0,mz 1.51
V1_2 -0.90 0.00000 -0.61(6) mx,my,mz  1.09

