#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 09/24/2021

data_5yOhtAoR
_audit_creation_date            2021-09-24
_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                    "Bi4 Fe5 O13 F"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        96
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            094420
_citation_year                  2017
_citation_DOI                   10.1103/PhysRevB.96.094420

loop_
_citation_author_name
"A. A,Tsirlin"
"I. Rousochatzakis"
"D. Filimonov"
"D. Batuk"
"M. Frontzek"
"A. M. Abakumov"

_temperature_position_structure         1.5
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  189146
_atomic_positions_source_other               .

_transition_temperature     178
_experiment_temperature     62.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mM5- 2 2 special primary 10 .

_exptl_crystal_magnetic_properties_details
;
NPD
Three magnetic phases are reported in the temperature interval 178 -1.5K, all having the same MSG.
Except for the magnetic atoms, the positional structure, including the cell parameters, are not given in the publication. Here those retrieved from ICSD for a different study at 1.5K are used.
The magnetic structure is also reported at other various temperatures in the interval 178K-1.5K (see the other entries)
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
2-dim irrep along a special direction as primary
The model includes an ad-hoc relation between the moments of two symmetry independent atoms, which is not symmetry forced neither by the MSG nor by the active irrep.
;

_parent_space_group.name_H-M_alt  'P 4_2/m b c'
_parent_space_group.IT_number                       135
_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 0]

_parent_space_group.child_transform_Pp_abc  'a-b,a+b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;1/4,1/4,0'

_space_group_magn.number_BNS  86.73
_space_group_magn.name_BNS  "P_C 4_2/n"
_space_group_magn.point_group_name  "4/m1'"
_space_group_magn.point_group_number  "11.2.36"
_cell_length_a                 11.7192
_cell_length_b                 11.7192
_cell_length_c                 18.0501
_cell_angle_alpha              90.0000
_cell_angle_beta               90.0000
_cell_angle_gamma              90.0000

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 -y+1/2,x+1/2,z+1/2,+1 
3 y+1/2,-x+1/2,z+1/2,+1 
4 -x,-y,z,+1 
5 -x+1/2,-y+1/2,-z,+1 
6 y,-x,-z+1/2,+1 
7 -y,x,-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 
2 x+1/2,y+1/2,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
Fe1_1 Fe 0.25000 0.25000 0.0783 1.0000
Fe1_2 Fe 0.25000 0.75000 0.0783 1.0000
Fe2_1 Fe 0.0057 0.8429 0.00000 1.0000
Fe2_2 Fe 0.3429 0.0057 0.00000 1.0000
Fe3 Fe 0.25000 0.25000 0.25000 1.0000
Bi1_1 Bi 0.00501 0.66439 0.15718 1.0000
Bi1_2 Bi 0.00501 0.83561 0.34282 1.0000
O1_1 O 0.00000 0.00000 0.00000 0.5000
O1_2 O 0.00000 0.50000 0.50000 0.5000
O2_1 O 0.70772 0.58406 0.58635 1.0000
O2_2 O 0.70772 0.91594 0.91365 1.0000
O3_1 O 0.77220 0.36270 0.00000 1.0000
O3_2 O 0.77220 0.13730 0.50000 1.0000
O4   O 0.74370 0.57620 0.75000 1.0000
O5_1 O 0.86070 0.72073 0.33318 1.0000
O5_2 O 0.86070 0.77927 0.16682 1.0000
F1_1 F 0.00000 0.00000 0.25840 0.2500
F1_2 F 0.00000 0.50000 0.25840 0.2500

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 -1.15 3.55 0.0 mx,my,0 3.73(4)  108(1)  90
Fe1_2 -2.02 2.49 0.0 mx,my,0 3.21(8)  129(1)  90
Fe2_1 0.27 1.07 0.0 mx,my,0  1.1(1)    76(4)  90
Fe2_2 1.34 -3.48 0.0 mx,my,0 3.73(4)  -69(2)  90
Fe3  -0.74 -1.09 0.0 mx,my,0 1.32(3) -124(4)  90

