#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 07/25/2024
# From files submitted by M. Saura-Muzquiz and L. Burgard

data_5yOhtAoR
_audit_creation_date            2024-07-25
_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 Mn1 O3"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Phys. Rev B"
_citation_journal_volume        75
_citation_page_first            .
_citation_page_last             .
_citation_article_id            104417
_citation_year                  2007
_citation_DOI                   10.1103/PhysRevB.75.104417

loop_
_citation_author_name
"A. Daoud-Aladine"
"C. Martin"
"L. C. Chapon"
"M. Hervieu"
"K. S. Knight"
"M. Brunelli"
"P. G. Radaelli"


_temperature_position_structure         100
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  157936
_atomic_positions_source_other               .

_transition_temperature     278
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM4 1 1 . primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD
The magnetic structure reported in the article has the spin arrangement along the a-axis. 
However, the reported structure is undistinguishable from an alternative magnetic structure having the same spin arrangement oriented along the b axis of the orthorhombic unit cell.
These two spin arrangements are undistinguishable from one another due to the hexagonal pseudosymmetry of the parent structure. The other alternative structure with the spins along b (see #0.1019) has also magnetic space group C22'21' with the identity transformation with respect to the parent setting.
;

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


_parent_space_group.name_H-M_alt  'C 2 2 2_1'
_parent_space_group.IT_number                       20
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 0]

_parent_space_group.child_transform_Pp_abc  'a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'b,-a,c;0,0,1/4'


_space_group_magn.number_BNS  20.34
_space_group_magn.name_BNS  "C 2 2' 2_1'"
_space_group_magn.point_group_name  "2'2'2"
_space_group_magn.point_group_number  "6.3.19"
_cell_length_a                 5.44350
_cell_length_b                 9.42110
_cell_length_c                 9.06300
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_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+1/2,+1 
3 x,-y,-z,-1 
4 -x,-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+1/2,y+1/2,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
Sr1 Sr 0.00960 0.00000 0.00000 1
Sr2 Sr 0.00000 0.33330 0.25000 1
Mn1 Mn 0.98770 0.33330 0.61310 1
O1 O 0.52120 0.00000 0.00000 1
O2 O 0.77120 0.25000 0.00850 1
O3 O 0.00000 0.82020 0.25000 1
O4 O 0.26960 0.08990 0.24120 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
Mn1 2.27(1) 0.0 0.0 mx,my,mz 2.27(1) ? ?

