#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 09/19/2022

data_5yOhtAoR
_audit_creation_date            2022-09-19
_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                    "Sr1 La1 Cu1 Sb1 O6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        105
_citation_page_first            .
_citation_page_last             .
_citation_article_id            054414
_citation_year                  2022
_citation_DOI                   10.1103/PhysRevB.105.054414

loop_
_citation_author_name
"M. Watanabe"
"N. Kurita"
"H. Tanaka"
"W. Ueno"
"K. Matsui"
"T. Goto"
"M. Hagihala"

_temperature_position_structure         20
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     13.6
_experiment_temperature     3.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mD1-D2- 2 2 general primary 6 .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at 20K
Non-standard parent setting P2_1/n 
The propagation vector becomes (0 1/2 1/2) in the parent standard setting P2_1/c
An alternative model with the moments along a could equally fit the data. 
Apparently non-collinear models with the moments not aligned with the crystallographic axes were not tested.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
2-dim physically irreducible irrep along a general direction
The two magnetic orderings with the spins along b discussed in the paper as different alternative models, which were not distinguishable by the data, are in fact twin-related equivalent arrangements. They are related by the two-fold rotation or the mirror plane broken by the magnetic arrangement. The two irreps discussed in the paper as alternative irreps for these two models are in fact complex conjugate one from the other. They constitute a single physically irreducible representation and they cannot give place to non-equivalent models.
;

_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  '-1/2a+1/2b,c,b;0,1/4,0'


_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                 11.00900
_cell_length_b                 11.00730
_cell_length_c                 8.38460
_cell_angle_alpha              90.00
_cell_angle_beta               90.51
_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+1/2,-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
Cu1_1 Cu 0.25000 0.00000 0.50000 1.
Cu1_2 Cu 0.00000 0.25000 0.00000 1.
La1_1 La 0.00549 0.01168 0.24861 0.5
La1_2 La 0.24451 0.26168 0.25139 0.5
Sr1_1 Sr 0.00549 0.01168 0.24861 0.5
Sr1_2 Sr 0.24451 0.26168 0.25139 0.5
Sb1_1 Sb 0.25000 0.00000 0.00000 1.
Sb1_2 Sb 0.00000 0.25000 0.50000 1.
O1_1 O 0.14145 0.14170 0.04046 1.
O1_2 O 0.10855 0.39170 0.45954 1.
O2_1 O 0.11015 0.39080 0.03937 1.
O2_2 O 0.13985 0.64080 0.46063 1.
O3_1 O 0.46380 0.24545 0.27164 1.
O3_2 O 0.78620 0.49545 0.22836 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
Cu1_1 0.0 0.39(3) 0.0 mx,my,mz 0.39(3) ? ?
Cu1_2 0.0 0.39(3) 0.0 mx,my,mz 0.39(3) ? ?

