#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 16/10/2020


data_5yOhtAoR
_audit_creation_date            2020-10-16
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Journal of Solid State Chemistry"
_citation_journal_volume        215
_citation_page_first            245
_citation_page_last             252
_citation_article_id            ?
_citation_year                  2014
_citation_DOI                   10.1016/j.jssc.2014.04.002

loop_
_citation_author_name
"M. Batuk"
"D. Batuk"
"A.M. Abakumov"
"J. Hadermann"



_atomic_positions_source_database_code_ICSD  248568
_atomic_positions_source_other               .

_transition_temperature  450(10)
_experiment_temperature  1.5

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

_exptl_crystal_magnetic_properties_details
;
NPD
The orientation of the spins on the xy plane is undetermined. It was fixed arbitrarily along one diagonal of the ab unit cell face, and this orientation corresponds to one of the epikernels of the active irrep, maximizing the possible symmetry of the structure.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (6 possible)
2-dim irrep along a special direction as primary
;

_parent_space_group.name_H-M_alt  'P 4/m m m'
_parent_space_group.IT_number                       123
_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  '2a,2b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '-1/2a+1/2b,c,1/2a+1/2b;1/4,1/2,0'



_space_group_magn.number_BNS  51.302
_space_group_magn.name_BNS  "P_B m m a"
_cell_length_a             7.80700
_cell_length_b             7.80700
_cell_length_c             19.26410
_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 -y+1/2,-x,-z,+1
3 -x+1/2,-y,z,+1
4 y+1/2,x+1/2,-z,+1
5 -x+1/2,-y,-z,+1
6 y+1/2,x+1/2,z,+1
7 x,y,-z,+1
8 -y+1/2,-x,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,y+1/2,z,-1
4 x+1/2,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
Pb1 Pb 0.25000 0.25000 0.09410 1.
Pb2 Pb 0.25000 0.25000 0.30290 1.
Pb3 Pb 0.25000 0.25000 0.50000 1.
Fe1 Fe 0.00000 0.00000 0.19460 0.89
Ti1 Ti 0.00000 0.00000 0.19460 0.11
Fe2 Fe 0.00000 0.00000 0.39600 0.61
Ti2 Ti 0.00000 0.00000 0.39600 0.39
Cl1 Cl 0.00000 0.00000 0.00000 1.
O1 O 0.00000 0.25000 0.16600 1.
O2 O 0.03200 0.25000 0.39190 0.5
O3 O 0.00000 0.00000 0.28810 1.
O4 O 0.00000 0.00000 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
_atom_site_moment.magnitude
Fe1 2.87 -2.87 0.00000 mx,-mx,0  4.06(4)
Fe2 -2.73 2.73 0.00000 mx,-mx,0  3.86(5)


