#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 01/21/2024

data_5yOhtAoR
_audit_creation_date            2024-01-21
_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                    "Sr2 Fe1 Ir1 O6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Eur. J. Inorg. Chem."
_citation_journal_volume        ?
_citation_page_first            5027
_citation_page_last             5038
_citation_article_id            .
_citation_year                  2015
_citation_DOI                   10.1002/ejic.201500569

loop_
_citation_author_name
"P. Kayser"
"J. A. Alonso"
"F. J. Mompean"
"M. Retuerto"
"M. Croft"
"A. Ignatov"
"M. T. Fernandez-Diaz"

_temperature_position_structure         293
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  195721
_atomic_positions_source_other               .

_transition_temperature     114
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mL1+ 2 1 . primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD
Positional structure from a determination at room temperature
Non-standard parent setting I2/m
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
;

_parent_space_group.name_H-M_alt  'I 2/m'
_parent_space_group.IT_number                       12
_parent_space_group.transform_Pp_abc  'a+c,b,c;0,0,0'

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

_parent_space_group.child_transform_Pp_abc  'a,2b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '1/2a+1/4b+3/4c,-1/2a+1/4b-1/4c,c;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                 5.57450
_cell_length_b                 11.09380
_cell_length_c                 15.67800
_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,y+1/2,z+1/2,+1 
3 x+1/2,y+1/4,z+3/4,+1 
4 x+1/2,y+3/4,z+1/4,+1 
5 x,y,z+1/2,-1 
6 x,y+1/2,z,-1 
7 x+1/2,y+1/4,z+1/4,-1 
8 x+1/2,y+3/4,z+3/4,-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 0.50070 0.00000 0.37500 1.
Fe1 Fe 0.00000 0.00000 0.00000 0.81
Ir1 Ir 0.00000 0.00000 0.00000 0.18
Ir2 Ir 0.00000 0.00000 0.25000 0.81
Fe2 Fe 0.00000 0.00000 0.25000 0.18
O1 O 0.95730 0.00000 0.12650 1.
O2_1 O 0.25850 0.12200 0.01070 1.
O2_2 O 0.74150 0.12200 0.98930 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
Fe1 2.78(3) 0.4(3) 0.1(4) mx,my,mz 2.8 ? ?

