#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 03/09/2019


data_5yOhtAoR
_audit_creation_date            2019-09-03
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Phys. Rev. B"
_citation_journal_volume        58
_citation_page_first            6291
_citation_page_last             6297
_citation_article_id            ?
_citation_year                  1998
_citation_DOI                   10.1103/PhysRevB.58.6291

loop_
_citation_author_name
"M.J. Ruiz-Aragon"
"E. Moran"
"U. Amador"
"J.L. Martinez"
"N.H. Andersen"
"H. Ehrenberg"



_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature  240
_experiment_temperature  8

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mV5  4  2  special  primary  4  .
mV2  2  1  special  primary  4  .
mV5(3k1) 4  2 special secondary 4 yes
mV2(3k1) 2  1 special secondary 4 yes

_exptl_crystal_magnetic_properties_details
;
NPD
Above 240K and below 475K another magnetic phase with propagation vector (1/2 1/2 1/2) exist (see #1.283 and others).
Moment modulus: 2.35(15)
We assume the magnetic moment is associated to only the Fe atoms
;

_active_magnetic_irreps_details
;
1k magnetic structure
TWo irreps are involved as primary.
This spin arrangement requires the presence of 3k harmonics in the spin arrangement with propagation vector (1/2 1/2 1/8) in addition to the primary irrep modes. Diffraction peaks corresponding to this harmonic are not reported as observed.
This structure is non-polar. This is in contradiction with later reports of ferroelectricity (multiferroicity) in this phase.
Other publications report this phase as incommensurate
;

_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 3/8]

_parent_space_group.child_transform_Pp_abc  '2a,2b,8c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,-1/2a+1/2c;0,0,1/4'

_space_group_magn.number_BNS  12.64
_space_group_magn.name_BNS  "C_a 2/m"
_cell_length_a             7.73860
_cell_length_b             7.73860
_cell_length_c             61.1112
_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+1/2,+1
3 -x,-y,-z+1/2,+1
4 x,-y,z,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x,y+1/2,z+1/2,+1
3 x+1/2,y,z+1/2,+1
4 x+1/2,y+1/2,z,+1
5 x,y+1/2,z,-1
6 x,y,z+1/2,-1
7 x+1/2,y+1/2,z+1/2,-1
8 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
Y1_1 Y 0.00000 0.00000 0.06250 1.
Y1_2 Y  0.00000 0.00000 0.18750 1.
Ba1_1 Ba 0.00000 0.00000 0.00000 1.
Ba1_2 Ba  0.00000 0.00000 0.12500 1.
Ba1_3 Ba  0.00000 0.00000 0.25000 1.
Cu1_1 Cu 0.25000 0.25000 0.03355 0.5
Cu1_2 Cu  0.25000 0.25000 0.15855 0.5
Cu1_3 Cu  0.25000 0.25000 0.09145 0.5
Cu1_4 Cu  0.25000 0.25000 0.28355 0.5
Fe1_1 Fe 0.25000 0.25000 0.03355 0.5
Fe1_2 Fe  0.25000 0.25000 0.15855 0.5
Fe1_3 Fe  0.25000 0.25000 0.09145 0.5
Fe1_4 Fe  0.25000 0.25000 0.28355 0.5
O1_1 O 0.00000 0.25000 0.03950 1.
O1_2 O  0.25000 0.00000 0.03950 1.
O1_3 O  0.00000 0.25000 0.16450 1.
O1_4 O  0.25000 0.00000 0.16450 1.
O1_5 O  0.00000 0.25000 0.08550 1.
O1_6 O  0.25000 0.00000 0.08550 1.
O1_7 O  0.00000 0.25000 0.28950 1.
O1_8 O  0.25000 0.00000 0.28950 1.
O2_1 O 0.25000 0.25000 0.00000 1.
O2_2 O  0.25000 0.25000 0.12500 1.
O2_3 O  0.25000 0.25000 0.25000 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
Cu1_1 0.00000 0.00000 0.00000 mx,0,mz
Cu1_2 0.00000 0.00000 0.00000 mx,0,mz
Cu1_3 0.00000 0.00000 0.00000 mx,0,mz
Cu1_4 0.00000 0.00000 0.00000 mx,0,mz
Fe1_1 1.92 0.00000 1.35 mx,0,mz
Fe1_2 -1.92 0.00000 -1.35 mx,0,mz
Fe1_3 -1.92 0.00000 -1.35 mx,0,mz
Fe1_4 1.92 0.00000 1.35 mx,0,mz

