#\#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        "J. Solid State Chem."
_citation_journal_volume        114
_citation_page_first            24
_citation_page_last             35
_citation_article_id            ?
_citation_year                  1995
_citation_DOI                   10.1006/jssc.1995.1004

loop_
_citation_author_name
"V. Caignaert"
"I. Mirebeau"
"F. Bouree"
"N. Nguyen"
"A. Ducouret"
"J.-M. Greneche"
"B. Raveau"



_atomic_positions_source_database_code_ICSD  79350
_atomic_positions_source_other               .

_transition_temperature  441
_experiment_temperature  300

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mA5+  2  2  special  primary  2  .
mA2+  1  1   .  primary 2 .

_exptl_crystal_magnetic_properties_details
;
NPD
Two alternative models are reported to be undistinguishable from this one
Below 230K the magnetic ordering becomes incommensurate
;

_active_magnetic_irreps_details
;
1k magnetic structure
TWo irreps are involved as primary. This seems to be in contradiction with the apparent continuous character of the phase transition at 441K
We have assumed that the reported magnetic moment only associated to the Fe site. Not clear if this is done in the model proposed.
;

_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 1/2]

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



_space_group_magn.number_BNS  12.64
_space_group_magn.name_BNS  "C_a 2/m"
_cell_length_a             7.75020
_cell_length_b             7.75020
_cell_length_c             15.35800
_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
3 -x,-y,-z,+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,z+1/2,-1
6 x,y+1/2,z,-1
7 x+1/2,y,z,-1
8 x+1/2,y+1/2,z+1/2,-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 Y 0.00000 0.00000 0.25000 1.
Ba1 Ba 0.00000 0.00000 0.00000 1.
Cu1 Cu 0.25000 0.25000 0.14270 0.5
Fe1 Fe 0.25000 0.25000 0.12625 0.5
O1 O 0.25000 0.25000 0.00000 1.
O2_1 O 0.00000 0.25000 0.15780 1.
O2_2 O  0.25000 0.00000 0.15780 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 0.00000 0.00000 0.00000 mx,0,mz
Fe1 2.65(13) 0.00000 1.48(15) mx,0,mz

