#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/24/2021
# From files provided by D. Khalyavin

data_5yOhtAoR
_audit_creation_date            2021-11-24
_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                    "Sr3 Zn Ir O6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "J. Phys. Soc. Jpn."
_citation_journal_volume        89
_citation_page_first            .
_citation_page_last             .
_citation_article_id            064703
_citation_year                  2020
_citation_DOI                   10.7566/JPSJ.89.064703

loop_
_citation_author_name
"P.A. McClarty"
"A.D. Hillier"
"D.T. Adroja"
"D.D. Khalyavin"
"S. Rayaprol"
"P. Manuel"
"W. Kockelmann"
"E. V. Sampathkumaran"

_temperature_position_structure         .
_temperature_atom_positions             20
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     17
_experiment_temperature     1.8

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mF1+ 3 1 special primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD
Atomic coordinates were fixed to the values refined in the paramagnetic phase (R-3c symmetry) at T=20K
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
3-dim irrep along a special direction (a,0,0) as primary
;

_parent_space_group.name_H-M_alt  "R -3 c"
_parent_space_group.IT_number                       167
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

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

_space_group_magn.number_BNS  13.74
_space_group_magn.name_BNS  "P_C 2/c"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 9.66173
_cell_length_b                 19.32349
_cell_length_c                 11.23932
_cell_angle_alpha              90.00000
_cell_angle_beta               90.00000
_cell_angle_gamma              119.99995

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 x-2y,-y,-z+1/2,+1 
3 -x,-y,-z,+1 
4 -x+2y,y,z+1/2,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+2/3,y+1/6,z+1/3,-1 
3 x+1/3,y+1/3,z+2/3,+1 
4 x+1,y+1/2,z+1,-1 
5 x+2/3,y+2/3,z+1/3,+1 
6 x+4/3,y+5/6,z+2/3,-1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr1 Sr 0.63591 0.00000 0.75000 1
Sr2 Sr 0.66667 0.84871 0.58333 1
Zn1 Zn 0.00000 0.00000 0.75000 1
O1 O 0.17316 0.01030 0.11288 1
O2 O -0.02060 0.07628 0.11288 1
O3 O 0.84744 -0.08658 0.11288 1
Ir1 Ir 0.00000 0.00000 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
Ir1 -0.072 -0.579 0.670 Mx,My,Mz 0.87(3) ? ?

