#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/05/2021 

data_5yOhtAoR
_audit_creation_date            2021-05-11
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "j. Phys. Soc. Jpn."
_citation_journal_volume        14
_citation_page_first            1352
_citation_page_last             1360
_citation_article_id            .
_citation_year                  1959
_citation_DOI                   10.1143/JPSJ.14.1352

loop_
_citation_author_name
"G. Shirane"
"S. J. Pickart"
"Y. Ishikawa"

_atomic_positions_source_database_code_ICSD  44408
_atomic_positions_source_other               .

_transition_temperature  <295
_experiment_temperature  4.2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mT2+T3+  2  2  general  primary  2  .
mT1+  1  1  .  secondary 1 no

_exptl_crystal_magnetic_properties_details
;
NPD
Transition temperature unspecified (below 295K)
The structure is described in the paper in a r is rhombohedral setting. Here the standard hexagonal setting is used.
The direction of the spins on the basal ab plane is undetermined. Here the direction is arbitrarily chosen along a. There is no special spin direction on the ab plane of a higher symmetry.
See #1.580 for a model of the same structure from NSD data,with a rather different moment magnitude.
;

_active_magnetic_irreps_details
;
1k magnetic structure
2-dim physically irreducible irrep along a general direction (there are no special directions with higher symmetry) as primary.
One 1-dim irrep is symmetry allowed as secondary, but not present in the model. It corresponds to the mz component of the Ni spins, which is allowed by the MSG.
;

_parent_space_group.name_H-M_alt  'R -3'
_parent_space_group.IT_number                       148
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 3/2]

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

_space_group_magn.number_BNS  2.7
_space_group_magn.name_BNS  "P_S -1"
_cell_length_a             5.03120
_cell_length_b             5.03120
_cell_length_c             27.57620
_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 

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,+1 
3 x+2/3,y+1/3,z+2/3,+1 
4 x,y,z+1/2,-1 
5 x+1/3,y+2/3,z+5/6,-1 
6 x+2/3,y+1/3,z+1/6,-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 0.17650 0.94
Ti1 Ti 0.00000 0.00000 0.17650 0.06
Ti2 Ti 0.00000 0.00000 0.07350 0.94
Ni2 Ni 0.00000 0.00000 0.07350 0.06
O1_1 O 0.30667 0.01333 0.12416 1.
O1_2 O  0.98667 0.29334 0.12416 1.
O1_3 O  0.70666 0.69333 0.12416 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 2.25 0.00000 0.00000 mx,my,mz     2.25
Ni2 0.00000 0.00000 0.00000 mx,my,mz  0.0

