#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 15/08/2020

data_5yOhtAoR
_audit_creation_date            2020-08-15
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "J. Phys.: Condens. Matter"
_citation_journal_volume        24
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            059502
_citation_year                  2012
_citation_DOI                   10.1088/0953-8984/24/5/059502

loop_
_citation_author_name
"A. Krzton-Maziopa"
"E. Pomjakushina"
"V. Pomjakushin"
"D. Sheptyakov"
"D. Chernyshov"
"V. Svitlyk"
"K. Conder"



_atomic_positions_source_database_code_ICSD  185512
_atomic_positions_source_other               .

_transition_temperature  240
_experiment_temperature  2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mR1R2  4  4  special  primary  12  .

_exptl_crystal_magnetic_properties_details
;
NPD
The Figure in the Corrigendum of the article is not fully consistent with the accompanying Table. The Table has been assume correct.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (3 possible)
4-dim irrep (physically irreducible) along a special direction as primary
The original reference reports a second model equally fitting the data, but this second model is in fact a domain-related equivalent structure. The two equivalent models were obtained using the two complex conjugate irreps separately instead of the real physically irreducible one.
;

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

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

_parent_space_group.child_transform_Pp_abc  '2a,2b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,-1/2a+1/2c;0,1/8,0'



_space_group_magn.number_BNS  8.36
_space_group_magn.name_BNS  "C_a m"
_cell_length_a             23.78070
_cell_length_b             10.81600
_cell_length_c             18.27500
_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+1/4,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,z+1/2,+1
4 x+1/2,y+1/2,z,+1
5 x,y,z+1/2,-1
6 x,y+1/2,z,-1
7 x+1/2,y,z,-1
8 x+1/2,y+1/2,z+1/2,-1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1_1 Fe 0.24702 0.00074 0.17631
Fe1_2 Fe  0.00298 0.49926 0.42631
Fe1_3 Fe  0.25298 0.25074 0.32369
Fe1_4 Fe  0.49702 0.24926 0.07369
Ba1_1 Ba 0.09257 0.12500 0.26104
Ba1_2 Ba  0.15743 0.37500 0.51104
Ba1_3 Ba  0.90743 0.37500 0.73896
Ba1_4 Ba  0.34257 0.12500 0.98896
Se1_1 Se 0.17752 0.12500 0.11642
Se1_2 Se  0.07248 0.37500 0.36642
Se1_3 Se  0.82249 0.37500 0.88358
Se1_4 Se  0.42751 0.12500 0.13358
Se2_1 Se 0.31518 0.12500 0.24524
Se2_2 Se  0.93482 0.37500 0.49523
Se2_3 Se  0.68482 0.37500 0.75477
Se2_4 Se  0.56518 0.12500 0.00476
Se3_1 Se 0.20075 0.12500 0.40865
Se3_2 Se  0.04925 0.37500 0.65865
Se3_3 Se  0.79926 0.37500 0.59135
Se3_4 Se  0.45075 0.12500 0.84135

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Fe1_1 1.00000 0.00000 0.00000 mx,my,mz
Fe1_2 -1.00000 0.00000 0.00000 mx,my,mz
Fe1_3 -1.00000 0.00000 0.00000 mx,my,mz
Fe1_4 -1.00000 0.00000 0.00000 mx,my,mz

