#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 10/05/2020

data_5yOhtAoR
_audit_creation_date            2020-05-10
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        79
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            144408
_citation_year                  2009
_citation_DOI                   10.1103/PhysRevB.79.144408

loop_
_citation_author_name
"P. Bordet"
"E. Suard"




_atomic_positions_source_database_code_ICSD  164816
_atomic_positions_source_other               .

_transition_temperature  70
_experiment_temperature  10

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM4-  1   1  .  primary  9  .
mGM2+  1   1  .  primary  12  .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at 110K
Non-standard setting Pbnm of the parent space group
Above 70K and up to 112K, only moments of Fe2, Fe4 and Fe5 are ordered (see #0.386)
;

_active_magnetic_irreps_details
;
1k magnetic stucture
Two different irreps are as primary: two order parameters are involved
Irrep mGM4- refers to the arrangement of Fe2,Fe4 and Fe5 moments, already existing above 70K, while irrep mGM2- describes the symmetry properties of the Fe1 and Fe3 ordering, which takes place in the second transition at 70K.
Irrep labels refer to the parent setting Pnma of the parent space group
Polar MSG along b (Pbnm setting), so that magnetically induced ferroelectricity (multiferroic of type II) can be expected.
FM along a (Pbnm setting).
;


_parent_space_group.name_H-M_alt  'P n m a'
_parent_space_group.IT_number                       62
_parent_space_group.transform_Pp_abc  'b,c,a;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;1/4,0,1/4'



_space_group_magn.number_BNS  26.68
_space_group_magn.name_BNS  "P m' c 2_1'"
_cell_length_a             9.46500
_cell_length_b             12.31000
_cell_length_c             6.15400
_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 -x+1/2,y+1/2,z,+1
3 -x+1/2,y+1/2,-z+1/2,-1
4 x,y,-z+1/2,-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
Fe1 Fe 0.00000 0.00000 0.00000
Fe2_1 Fe 0.01174 0.50266 0.75000
Fe2_2 Fe  0.51174 0.99734 0.25000
Fe3_1 Fe 0.50017 0.22596 0.00257
Fe3_2 Fe  0.00017 0.27404 0.99743
Fe4_1 Fe 0.24924 0.10929 0.75000
Fe4_2 Fe  0.74924 0.39071 0.25000
Fe5_1 Fe 0.75988 0.88487 0.75000
Fe5_2 Fe  0.25988 0.61513 0.25000
B1_1 B 0.76520 0.13710 0.75000
B1_2 B  0.26520 0.36290 0.25000
B2_1 B 0.22920 0.86000 0.75000
B2_2 B  0.72920 0.64000 0.25000
O1_1 O 0.34510 0.45630 0.75000
O1_2 O  0.84510 0.04370 0.25000
O2_1 O 0.65850 0.54170 0.75000
O2_2 O  0.15850 0.95830 0.25000
O3_1 O 0.88800 0.42180 0.99040
O3_2 O  0.38800 0.07820 0.00960
O4_1 O 0.12550 0.36130 0.75000
O4_2 O  0.62550 0.13870 0.25000
O5_1 O 0.88090 0.63720 0.75000
O5_2 O  0.38090 0.86280 0.25000
O6_1 O 0.61330 0.35910 0.99750
O6_2 O  0.11330 0.14090 0.00250
O7_1 O 0.34350 0.26240 0.75000
O7_2 O  0.84350 0.23760 0.25000
O8_1 O 0.66200 0.73500 0.75000
O8_2 O  0.16200 0.76500 0.25000

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 -3.3(2) 0.00000 0.00000 mx,my,mz
Fe2_1 0.0 3.9(1) 0.0 mx,my,0
Fe2_2 0.0 3.9 0.0 mx,my,0
Fe3_1 4.0(1) 0.0 0.0 mx,my,mz
Fe3_2 4.0  0.0 0.0 mx,my,mz
Fe4_1 0.0 -2.74(7) 0.0 mx,my,0
Fe4_2 0.0 -2.74 0.0 mx,my,0
Fe5_1 0.0 -2.74 0.0 mx,my,0
Fe5_2 0.0 -2.74 0.0 mx,my,0

