#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 09/30/2022

data_5yOhtAoR
_audit_creation_date            2022-09-30
_audit_creation_method          "Bilbao Crystallographic Server"

_chemical_name_systematic
;
;
_citation_journal_abbrev        "PHYSICAL REVIEW MATERIALS"
_citation_journal_volume        6
_citation_page_first            .
_citation_page_last             .
_citation_article_id            084405
_citation_year                  2022
_citation_DOI                   10.1103/PhysRevMaterials.6.084405

loop_
_citation_author_name
"C. Ritter"
"S. Sharma"
"D. T. Adroja"

_temperature_position_structure         1.5
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     15
_experiment_temperature     1.5K


loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mE1+E2+ 2 2 general primary 18 .

_exptl_crystal_magnetic_properties_details
;
NPD
Non-standard parent setting P2_1/n
Between 120K and 15K a different magnetic phase with propagation vector (0 0 0) is reported
See #1.679 for a quite different model of the structure in this phase
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
2-dim physically irreducible irrep
;

_parent_space_group.name_H-M_alt  'P 2_1/n'
_parent_space_group.IT_number                       14
_parent_space_group.transform_Pp_abc  'a,b,-a+c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/2 1/2 0]

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

_space_group_magn.number_BNS  2.7
_space_group_magn.name_BNS  "P_S -1"
_space_group_magn.point_group_name  "-11'"
_space_group_magn.point_group_number  "2.2.4"
_cell_length_a                 10.87320
_cell_length_b                 11.35260
_cell_length_c                 7.75850
_cell_angle_alpha              90.00
_cell_angle_beta               89.99
_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 
2 x+1/2,y+1/2,z,+1 
3 x,y+1/2,z,-1 
4 x+1/2,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
Ni1_1 Ni 0.00000 0.00000 0.50000 1
Ni1_2 Ni 0.25000 0.25000 0.00000 1
Ir1_1 Ir 0.00000 0.00000 0.00000 1
Ir1_2 Ir 0.25000 0.25000 0.50000 1
Nd1_1 Nd 0.00700 0.28135 0.75200 1
Nd1_2 Nd 0.24300 0.53135 0.74800 1
O1_1 O 0.04970 0.01400 0.24100 1
O1_2 O 0.20030 0.26400 0.25900 1
O2_1 O 0.09800 0.15000 0.94100 1
O2_2 O 0.15200 0.40000 0.55900 1
O3_1 O 0.09800 0.15150 0.54060 1
O3_2 O 0.15200 0.40150 0.95940 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
Ni1_1 -1.84(8) 0.0 -0.72(6) mx,my,mz 1.98(6) ? ?
Ni1_2 1.84(8) 0.0 -0.72(6) mx,my,mz 1.98(6) ? ?
Ir1_1 0.0 -0.37(5) 0.0 mx,my,mz 0.37(5) ? ?
Ir1_2 0.0 0.37(5) 0.0 mx,my,mz 0.37(5) ? ?
Nd1_1 0.0 -1.98(2) 0.32(5) mx,my,mz 2.01(2) ? ?
Nd1_2 0.0 1.98(2) 0.32(5) mx,my,mz 2.01(2) ? ?

