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


data_5yOhtAoR
_audit_creation_date            2018-10-08
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Crystals"
_citation_journal_volume        7
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            121
_citation_year                  2017
_citation_DOI                   10.3390/cryst7050121

loop_
_citation_author_name
"M. McGuire"




_atomic_positions_source_database_code_ICSD  246906
_atomic_positions_source_other               .

_transition_temperature  29.5
_experiment_temperature  5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mH3 4  2  special  primary  1  .
mA1- 1  1   .      secondary 1 no

_exptl_crystal_magnetic_properties_details
;
see also references indicated in the article
NSD
120-degrees magnetic ordering
A similar structure is reported for VCl2 (see #1.237)
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (4 possible)
Symmetry-allowed secondary irrep mA1- with k2=3k1=(0,0,1/2). It is the mz component.
The magnetic ordering breaks the centrosymmetry and produces a polar structure.
Possible magnetic-induced ferroelectricity (type II multiferroic) if insulator.
;

_parent_space_group.name_H-M_alt  'P -3 m 1'
_parent_space_group.IT_number                       164
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/3 1/3 1/2]

_parent_space_group.child_transform_Pp_abc  '3a,3b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '2/3a+1/3b,-1/3a-2/3b,-c;1/9,2/9,0'



_space_group_magn.number_BNS  159.64
_space_group_magn.name_BNS  "P_c 3 1 c"
_cell_length_a             11.253
_cell_length_b             11.253
_cell_length_c             12.412
_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,-x+1/3,z,+1
3 -y+1/3,x-y+1/3,z,+1
4 -x+y,y,z+1/2,+1
5 x,x-y+1/3,z+1/2,+1
6 -y+1/3,-x+1/3,z+1/2,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/3,y+2/3,z,+1
3 x+2/3,y+1/3,z,+1
4 x,y,z+1/2,-1
5 x+1/3,y+2/3,z+1/2,-1
6 x+2/3,y+1/3,z+1/2,-1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
V1 V 0.00000 0.00000 0.00000
Br1_1 Br 0.11111 0.22222 0.12500
Br1_2 Br  0.22222 0.11111 0.87500
Br1_3 Br  0.11111 0.55556 0.12500

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
V1 1.43 2.86 0.00000 mx,2mx,mz
