#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 08/04/2024 

data_5yOhtAoR
_audit_creation_date            2024-08-04
_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                    "Ba1 Fe2 Se4"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        102
_citation_page_first            .
_citation_page_last             .
_citation_article_id            180403(R)
_citation_year                  2020
_citation_DOI                   10.1103/PhysRevB.102.180403

loop_
_citation_author_name
"X. Liu"
"K. M. Taddei"
"S. Li"
"W. Liu"
"N. Dhale"
"R. Kadado"
"D. Berman"
"C. Dela Cruz"
"B. Lv"

_temperature_position_structure         298
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     310
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM3+GM4+ 2 2 general primary 2 .
mGM3-GM4- 2 2 general primary 2 .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at room temperature
;

_active_magnetic_irreps_details
;
1k magnetic structure
Coplanar
Two 2-dim irreps (physically irreducible) as primary
FM along b
;

_parent_space_group.name_H-M_alt  'I 4/m'
_parent_space_group.IT_number                       87
_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  'a+b,c,a;0,0,0'


_space_group_magn.number_BNS  5.15
_space_group_magn.name_BNS  "C 2'"
_space_group_magn.point_group_name  "2'"
_space_group_magn.point_group_number  "3.3.8"
_cell_length_a                 8.01500
_cell_length_b                 8.01500
_cell_length_c                 5.49360
_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 

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+1/2,+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 Fe 0.00000 0.50000 0.25000 1
Fe1_2 Fe 0.50000 0.00000 0.25000 1
Ba1 Ba 0.00000 0.00000 0.50000 1
Se1_1 Se 0.70360 0.12350 0.00000 1
Se1_2 Se 0.87650 0.70360 0.00000 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 -1.98 0.67 0.0 mx,my,0 2.09 ? ?
Fe1_2 1.98 0.67 0.0 mx,my,0 2.09 ? ?

