#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 12/04/2023

data_5yOhtAoR
_audit_creation_date            2023-12-04
_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                    "Cs1 O2"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        108
_citation_page_first            .
_citation_page_last             .
_citation_article_id            174412
_citation_year                  2023
_citation_DOI                   10.1103/PhysRevB.108.174412

loop_
_citation_author_name
"R. A. Ewings"
"M. Reehuis"
"F. Orlandi"
"P. Manuel"
"D. D. Khalyavin"
"A. S. Gibbs"
"A. D. Fortes"
"A. Hoser"
"A. J. Princep"
"M. Jansen"

_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     10
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM1- 1 1 . primary 2 .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a measurement at 10K
Non-standard Pnam parent setting
The magnetic moments were located at the mass centers of the O2- units and the form factor for s=1/2 O2- ions was used in the fit.
Here, due to format restrictions, the reported for these O2- ions have been halbed and located at each of the reported positions of the oxygen atoms.
The pairs of oxygens forming the O2- ions, are forced by symmetry to have opposite z moments components. 
;

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

_parent_space_group.name_H-M_alt  'P n a m'
_parent_space_group.IT_number                       62
_parent_space_group.transform_Pp_abc  'a,-c,b;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  'a,-c,b;0,0,0'


_space_group_magn.number_BNS  62.449
_space_group_magn.name_BNS  "P n' a' m'"
_space_group_magn.point_group_name  "m'm'm'"
_space_group_magn.point_group_number  "8.5.28"
_cell_length_a                 8.72710
_cell_length_b                 4.39760
_cell_length_c                 7.33860
_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+1/2,-y+1/2,-z+1/2,+1 
3 -x,-y,z+1/2,+1 
4 -x+1/2,y+1/2,-z,+1 
5 -x,-y,-z,-1 
6 -x+1/2,y+1/2,z+1/2,-1 
7 x,y,-z+1/2,-1 
8 x+1/2,-y+1/2,z,-1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,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
Cs1 Cs 0.37930 0.21420 0.75000 1
O1 O 0.87470 0.24720 0.15944 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
O1 0.025 -0.256 0.0 mx,my,mz 0.257 ? ?

