#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/03/2022

data_5yOhtAoR
_audit_creation_date            2022-11-03
_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                    "Ba1 Fe2 Se3"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        106
_citation_page_first            .
_citation_page_last             .
_citation_article_id            134429
_citation_year                  2022
_citation_DOI                   10.1103/PhysRevB.106.134429

loop_
_citation_author_name
"W. G. Zheng"
"V. Baledent"
"E. Ressouche"
"V. Petricek"
"D. Bounoua"
"P. Bourges"
"Y. Sidis"
"A. Forget"
"D. Colson"
"P. Foury-Leylekian"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     225(25)
_experiment_temperature     10

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
;
NSD
The positional structure has as space group Pm, which is consistent with the MSG of structure.
The structural distortion from space group Pnma to Pm is very small, with all atoms having negligible displacements, except the Fe atoms, which have displacements equal or much smaller than 0.1 A. We consider therefore the space group Pnma as parent space group.
The setting used has as a unit cell (2a,2b,2c) with respect to the parent Pnma unit cell, but with the origin shifted (1/4,1/4,0).
Polar on the ac plane
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
4-dim (physically irreducible) irrep along a special direction as primary
;

_parent_space_group.name_H-M_alt  'P m'
_parent_space_group.IT_number                       6
_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;1/4,1/4,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,-1/2a+1/2c;0,0,0'

_space_group_magn.number_BNS  8.36
_space_group_magn.name_BNS  "C_a m"
_space_group_magn.point_group_name  "m1'"
_space_group_magn.point_group_number  "4.2.10"
_cell_length_a                 23.7346
_cell_length_b                 10.8978
_cell_length_c                 18.2992
_cell_angle_alpha              90.00
_cell_angle_beta               90.031
_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 

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+1/2,y,z+1/2,+1 
4 x,y+1/2,z+1/2,+1 
5 x+1/2,y,z,-1 
6 x,y+1/2,z,-1 
7 x,y,z+1/2,-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
_atom_site_occupancy
Fe1_1_1 Fe -0.3714 0.1321 -0.1763 1
Fe1_1_2 Fe 0.3716 0.3651 0.0737 1
Fe1_2_1 Fe 0.1214 0.1281 0.1763 1
Fe1_2_2 Fe -0.1216 0.3701 0.4263 1
Ba1_1_1 Ba -0.2177 0.25 -0.2620 1
Ba1_1_2 Ba 0.2178 0.5 -0.0121 1
Ba1_2_1 Ba -0.0322 0 0.2620 1
Ba1_2_2 Ba 0.0323 0.25 0.5120 1
Se1_1_1 Se -0.3020 0.25 -0.1159 1
Se1_1_2 Se 0.3019 0.5 0.1341 1
Se1_2_1 Se 0.0520 0 0.1159 1
Se1_2_2 Se -0.0520 0.25 0.3659 1
Se2_1_1 Se -0.4388 0.25 -0.2447 1
Se2_1_2 Se 0.4388 0.5 0.0053 1
Se2_2_1 Se 0.1888 0 0.2447 1
Se2_2_2 Se -0.1888 0.25 0.4947 1
Se3_1_1 Se -0.3261 0.25 -0.4089 1
Se3_1_2 Se 0.3261 0.5 -0.1589 1
Se3_2_1 Se 0.0761 0 0.4089 1
Se3_2_2 Se -0.0761 0.25 0.6589 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
Fe1_1_1 2.13 0.68 1.26 mx,my,mz 2.57 ? ?
Fe1_1_2 2.13 -0.68 -1.26 mx,my,mz 2.57 ? ?
Fe1_2_1 2.13 0.68 -1.26 mx,my,mz 2.57 ? ?
Fe1_2_2 2.13 -0.68 1.26 mx,my,mz 2.57 ? ?


