#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 12/08/2023

data_5yOhtAoR
_audit_creation_date            2023-12-08
_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                    "Pr1  Ir3 B2"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "J. Phys.: Condens. Matter"
_citation_journal_volume        36
_citation_page_first            .
_citation_page_last             .
_citation_article_id            085802
_citation_year                  2024
_citation_DOI                   10.1088/1361-648X/ad0af9

loop_
_citation_author_name
"S. Sharma"
"C. Ritter"
"D. T. Adroja"
"G. B. G. Stenning"

_temperature_position_structure         15
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     10
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mV1+ 2 1 . primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a measurement at 15K
An alternative model with a different propagation vector k=(001) fits equally well the NPD data. The results of reported macroscopic measurements are considered relevant to prefer the present model.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim small irrep (no other possible for the Pr site)
The irrep has two k-vectors. Possible 2k structures, which could equally fit the data keeping the mnoclinic symmetry were not considered.
;

_parent_space_group.name_H-M_alt  'C 2/m'
_parent_space_group.IT_number                       12
_parent_space_group.transform_Pp_abc  'a,b,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,-1/4a+1/4b,-1/2a-1/2b;0,0,0'


_space_group_magn.number_BNS  2.7
_space_group_magn.name_BNS  "P_S -1"
_space_group_magn.point_group_name  "-1.1'"
_space_group_magn.point_group_number  "2.2.4"
_cell_length_a                 11.076
_cell_length_b                 19.194
_cell_length_c                 3.0385
_cell_angle_alpha              90.00
_cell_angle_beta               90.16
_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+1/4,y+3/4,z,+1 
3 x+1/2,y+1/2,z,+1 
4 x+3/4,y+1/4,z,+1 
5 x+3/4,y+3/4,z,-1 
6 x,y+1/2,z,-1 
7 x+1/4,y+1/4,z,-1 
8 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
Pr1 Pr 0.00000 0.00000 0.00000 1
Ir1 Ir 0.00000 0.25000 0.50000 1
Ir2_1 Ir 0.12500 0.12500 0.50000 1
Ir2_2 Ir 0.37500 0.12500 0.50000 1
B1 B 0.00000 0.16200 0.00000 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
Pr1 0.88(7) -0.79(5) 0.0 mx,my,mz 1.18(2) ? ?

