#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 13/05/2020

data_5yOhtAoR
_audit_creation_date            2020-05-13
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        65
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            104439
_citation_year                  2002
_citation_DOI                   10.1103/PhysRevB.65.104439

loop_
_citation_author_name
"R.K. Li"
"L. Gu"
"C. Greaves"



_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature  423
_experiment_temperature  290

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

_exptl_crystal_magnetic_properties_details
;
NPD
At 5K a different magnetic phase is reported, with a second propagation vector (1/2,1/2,0) also involved (see #2.xxxx)
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (6 possible)
The MSG label assigned to the structure in the original reference is not correct
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 1/2]

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



_space_group_magn.number_BNS  74.562
_space_group_magn.name_BNS  "I_b m m a"
_cell_length_a             5.58570
_cell_length_b             5.58570
_cell_length_c             23.14400
_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
5 -x,-y,-z+1/2,+1
6 x,-y,z,+1
7 x,y,-z,+1
8 -x,y,z+1/2,+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+1/2,+1
3 x,y,z+1/2,-1
4 x+1/2,y+1/2,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 0.00000 0.50000 0.08630 1.
Ba1 Ba 0.00000 0.50000 0.25000 1.
Cu1 Cu 0.00000 0.00000 0.16184 0.5
Fe1 Fe 0.00000 0.00000 0.16184 0.5
O1 O 0.00000 0.00000 0.25450 0.5
O2 O 0.75000 0.25000 0.14800 1.
Br1 Br 0.00000 0.00000 0.00000 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 0.00000 1.01(3) 0.00000 0,my,0

