#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/17/2021

data_5yOhtAoR
_audit_creation_date            2021-11-17
_audit_creation_method          "Bilbao Crystallographic Server"

_chemical_name_systematic
;
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    "Y V O3"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?

_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        73
_citation_page_first            .
_citation_page_last             .
_citation_article_id            094440
_citation_year                  2006
_citation_DOI                   10.1103/PhysRevB.73.094440

loop_
_citation_author_name
"M. Reehuis"
"C. Ulrich"
"P. Pattison"
"B. Ouladdiaf"
"M. C. Rheinstadter"
"M. Ohl"
"L. P. Regnault"
"M. Miyasaka"
"Y. Tokura"
"B. Keimer"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  155478
_atomic_positions_source_other               .

_transition_temperature     116
_experiment_temperature     85

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM1+ 1 1 . primary 6 .
mGM2+ 1 1 . primary 6 .

_exptl_crystal_magnetic_properties_details
;
NPD
Non-standard P2_1/b11 parent setting
The relative sign of the V moment components along c with respect to the components on the ab plane is not specified in the paper. Depending on its value two physically inequivalent arrangements are possible. Not clear if the data allowed to discriminate this relative sign. Here one of the two possibilities has been arbitrarily chosen.
;

_active_magnetic_irreps_details
;
1k nagnetic structure
Peculiar structure with two irreps involved forced by the collinearity of the arrangement on the ab plane.
The positional structure deviates only slightly from the Pbnm space group. With respect to this higher parent symmetry, the reported spin arrangement also requires two irreps of the Pbnm space group (see #0.786 for a similar structure with this higher parent space group).
; 

_parent_space_group.name_H-M_alt  'P 2_1/b 1 1'
_parent_space_group.IT_number                       14
_parent_space_group.transform_Pp_abc  'c,a,b;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  2.4
_space_group_magn.name_BNS  "P -1"
_space_group_magn.point_group_name  "-1"
_space_group_magn.point_group_number  "2.1.3"
_cell_length_a                 5.27650
_cell_length_b                 5.62400
_cell_length_c                 7.53980
_cell_angle_alpha              89.98
_cell_angle_beta               90.00
_cell_angle_gamma              90.00

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 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y1_1 Y 0.97980 0.07130 0.25000 1
Y1_2 Y 0.47980 0.42870 0.75000 1
V1_1 V 0.00000 0.50000 0.00000 1
V1_2 V 0.50000 0.00000 0.00000 1
V2_1 V 0.00000 0.50000 0.50000 1
V2_2 V 0.50000 0.00000 0.50000 1
O1_1 O 0.11060 0.46200 0.25070 1
O1_2 O 0.61060 0.03800 0.74930 1
O2_1 O 0.69380 0.31100 0.05450 1
O2_2 O 0.19380 0.18900 0.94550 1
O3_1 O 0.31240 0.70260 0.55790 1
O3_2 O 0.81240 0.79740 0.44210 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
_atom_site_moment.spherical_azimuthal
_atom_site_moment.spherical_polar
V1_1 0.49(3) 0.89(2) 0.30(4) mx,my,mz 1.06 ? ?
V1_2 -0.49(3) -0.89(2) -0.30(4) mx,my,mz 1.06 ? ?
V2_1 0.49(3) 0.89(2) -0.30(4) mx,my,mz 1.06 ? ?
V2_2 -0.49(3) -0.89(2) 0.30(4) mx,my,mz 1.06 ? ?

