#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/15/2022

data_5yOhtAoR
_audit_creation_date            2022-11-15
_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                    "Yb2 O3"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?

_citation_journal_abbrev        "Phys. Rev."
_citation_journal_volume        176
_citation_page_first            722
_citation_page_last             731
_citation_article_id            .
_citation_year                  1968
_citation_DOI                   10.1103/PhysRev.176.722

loop_
_citation_author_name
"R. M. Moon"
"W. C. Koehler"
"H. R. Child"
"L. I. Raubenheimer"

_temperature_position_structure         4.2
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  647662
_atomic_positions_source_other               .

_transition_temperature     2.3
_experiment_temperature     1.25

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mH2-H3- 2 2 general primary 6 .
mH1- 1 1 . secondary 3 yes

_exptl_crystal_magnetic_properties_details
;
NPD and NSD
Positional structure from a determination at 4.2K
The model was obtained using a rather trial and error method, and it includes a considerable ammount in the proposed spin arrangement of a component associated with a secondary irrep.
;

_active_magnetic_irreps_details
;
1k magnetic structure
2-dim physically irreducible irrep
Secondary irrep allowed, it is present in a significant amount
;

_parent_space_group.name_H-M_alt  'I a -3'
_parent_space_group.IT_number                       206
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1 1 1]

_parent_space_group.child_transform_Pp_abc  'a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'b,-a,c;1/4,1/4,1/4'

_space_group_magn.number_BNS  61.440
_space_group_magn.name_BNS  "P_I b c a"
_space_group_magn.point_group_name  "mmm1'"
_space_group_magn.point_group_number  "8.2.25"
_cell_length_a                 10.43400
_cell_length_b                 10.43400
_cell_length_c                 10.43400
_cell_angle_alpha              90.00
_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+1/2,-z+1/2,+1 
3 x+1/2,-y+1/2,-z,+1 
4 -x+1/2,-y,z+1/2,+1 
5 -x+1/2,-y+1/2,-z+1/2,+1 
6 x+1/2,-y,z,+1 
7 -x,y,z+1/2,+1 
8 x,y+1/2,-z,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+1/2,y+1/2,z+1/2,-1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb1 Yb 0.25000 0.25000 0.25000 1
Yb2_1 Yb 0.96790 0.00000 0.25000 1
Yb2_2 Yb 0.25000 0.96790 0.00000 1
Yb2_3 Yb 0.00000 0.25000 0.96790 1
O1_1 O 0.39100 0.15100 0.38000 1
O1_2 O 0.38000 0.39100 0.15100 1
O1_3 O 0.15100 0.38000 0.39100 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
Yb1 0.61 -0.61 -0.61 mx,my,mz 1.05(6) ? ?
Yb2_1 0.0 1.32 1.32 0,my,mz 1.86(6) ? ?
Yb2_2 -1.32 0.0 1.32 mx,0,mz 1.86(6) ? ?
Yb2_3 -1.32 1.32 0.0 mx,my,0 1.86(6) ? ?

