#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 25/05/2020

data_5yOhtAoR
_audit_creation_date            2020-05-25
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Phys. Rev B"
_citation_journal_volume        89
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            100402(R)
_citation_year                  2014
_citation_DOI                   10.1103/PhysRevB.89.100402

loop_
_citation_author_name
"D.E. Cox"
"A.I. Goldman"
"M.A. Subramanian"
"J. Gopalakrishnan"
"A.W. Sleight"




_atomic_positions_source_database_code_ICSD  183143
_atomic_positions_source_other               .

_transition_temperature  89
_experiment_temperature  2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mN2+  4  1  special-2  primary  2  .
mN1+  4  1  special-2  secondary 1 no

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a room temperature model retrieved from ICSD
;

_active_magnetic_irreps_details
;
2k magnetic structure
Single 4-dim irrep with four k-vector as primary, with only two of the irrep k-vectors active.
The active irrep mN2+ has two spin modes allowed corresponding to the free mx and mz components of Fe1. Only mx is different from zero in the model.
The MSG allowed my component of Fe1 corresponds to a different irrep (mN1+). This irrep also breaks the symmetry into the same MSG, and can be considered a possible secondary degree of freedom.
Many domain-equivalent spin arrangements are possible depending on the choice of the two active vectors among the four vectors in the irrep star.
See #1.58 for an alternative collinear model proposed for this structure
;

_parent_space_group.name_H-M_alt  'I 4/m m m'
_parent_space_group.IT_number                       139
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [-1/2 0 1/2]
k2 [0 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,a+b,1/4a-1/4b+1/4c;0,0,0'



_space_group_magn.number_BNS  12.64
_space_group_magn.name_BNS  "C_a 2/m"
_cell_length_a             8.16600
_cell_length_b             8.16600
_cell_length_c             37.15400
_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 y,x,-z,+1
3 -x,-y,-z,+1
4 -y,-x,z,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/4,y+3/4,z+1/4,+1
3 x+1/2,y+1/2,z+1/2,+1
4 x+3/4,y+1/4,z+3/4,+1
5 x,y,z+1/2,-1
6 x+1/4,y+3/4,z+3/4,-1
7 x+1/2,y+1/2,z,-1
8 x+3/4,y+1/4,z+1/4,-1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1 Fe 0.00000 0.25000 0.00000
O1_1 O 0.00000 0.25000 0.12500
O1_2 O  0.25000 0.00000 0.12500
O2_1 O 0.00000 0.00000 0.25000
O2_2 O  0.25000 0.25000 0.00000
La1_1 La 0.00000 0.00000 0.34216
La1_2 La  0.25000 0.25000 0.59216
Se1_1 Se 0.00000 0.00000 0.04782
Se1_2 Se  0.25000 0.25000 0.29782

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 3.50(5)  0.00000 0.00000 mx,my,mz


