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


data_5yOhtAoR
_audit_creation_date            2018-10-20
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "J. Mater. Chem. C"
_citation_journal_volume        4
_citation_page_first            5320
_citation_page_last             5325
_citation_article_id            ?
_citation_year                  2016
_citation_DOI                   10.1039/c6tc01034b

loop_
_citation_author_name
"B.P. de Laune"
"F.J. Berry"
"J.F. Marco"
"S.L. Horswell"
"C. Greaves"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature  24
_experiment_temperature  4

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM5-  2  2  special  primary  2  .
mGM2+  1  1    .      primary  1  .

_exptl_crystal_magnetic_properties_details
;
NPD
Refinement done under a P1 model without restrictions, without using either symmetry or representation analysis.
The weak mz component, which breaks the collinearity and the magnetic symmetry of the prevailing mx arrangement is only reported for the 4K  model (not detected at 20K and at 16K).
;

_active_magnetic_irreps_details
;
1k magnetic structure
Two irreps active as primary. The mGM5- irrep (special irrep direction) corresponds to the prevailing Ax spin arrangement. The mGM2+ irrep is associated with the weak mz component (Cz arrangememt).
The weak mz component breaks the MSG associated with the mGM5- arrangement.
Polar symmetry. If insulator, magnetic induced ferroelectricity (type II multiferroic) along b would be expected.
;

_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 [0 0 0]

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



_space_group_magn.number_BNS  26.66
_space_group_magn.name_BNS  "P m c 2_1"
_cell_length_a             8.47250
_cell_length_b             8.47250
_cell_length_c             6.10040
_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+1/2,y+1/2,-z,+1
3 x,y,-z,+1
4 -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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe1 Fe 0.00000 0.50000 0.25000 1.
Pb1_1 Pb 0.15470 0.15580 0.00000 0.5
Pb1_2 Pb  0.84530 0.84420 0.00000 0.5
Pb1_3 Pb  0.84420 0.15470 0.50000 0.5
Pb1_4 Pb  0.15580 0.84530 0.50000 0.5
Bi1_1 Bi 0.15470 0.15580 0.00000 0.5
Bi1_2 Bi  0.84530 0.84420 0.00000 0.5
Bi1_3 Bi  0.84420 0.15470 0.50000 0.5
Bi1_4 Bi  0.15580 0.84530 0.50000 0.5
O1_1 O 0.66870 0.16870 0.25000 1.
O1_2 O  0.33130 0.83130 0.25000 1.
O2_1 O 0.09160 0.63130 0.00000 1.
O2_2 O  0.90840 0.36870 0.00000 1.
O2_3 O  0.36870 0.09160 0.50000 1.
O2_4 O  0.63130 0.90840 0.50000 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
Fe1 -3.72(5) 0.00000 0.41(7) mx,my,mz
