#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 14/05/2020

data_5yOhtAoR
_audit_creation_date            2020-05-14
_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  ?
_experiment_temperature  5


loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mA5-  2  2  special  primary  1  .
mA1-  1  1  .       primary  1  .
mM5-  2  2  special  primary 1  .
mA5+  2  2  special secondary 1  no
mM1-  1  1   .      secondary 1  no
mM5+  2  2  special secondary 1  no


_exptl_crystal_magnetic_properties_details
;
NPD
At 290K a different magnetic phase is reported, with a single propagation vector (1/2,1/2,1/2)  and a single order parameter (see #1.394)
Transition temperature or temperatures between this phase and the one here, which requires three different order parameters, are unknown.
;

_active_magnetic_irreps_details
;
2k magnetic structure
The MSG label assigned to the structure in the original reference is not correct
Three primary irreps involved: 3 different order parameters are spontaneous in the sense of Landau theory.
Two order parameters (mA5-, mA1-) have propagation vector (1/2,1/2,1/2), and mM5- is for the k-vector (1/2,1/2,0).
The mA1- mode corresponds to the canting along c, with opposite values for the sites (Fe1_1,Fe1_2): (mz, -mz), mz= 0.82(8)
The mA5- mode is given by an arrangement with opposite moments along b for the sites (Fe1_1,Fe1_2): (my, -my), my= 1.75(5)
The mM5- mode is given by an arrangement with equal moments along b for the sites (Fe1_1,Fe1_2): (my, my), my= 0.55(6)
;

_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]
k2 [1/2 1/2 0]

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



_space_group_magn.number_BNS  3.6
_space_group_magn.name_BNS  "P_C 2"
_cell_length_a             5.55040
_cell_length_b             5.55040
_cell_length_c             22.50820
_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

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb1_1 Pb 0.00000 0.50000 0.08214 1.
Pb1_2 Pb 0.00000 0.50000 0.58215 1.
Ba1 Ba 0.00000 0.50000 0.25000 1.
Cu1_1 Cu 0.00000 0.00000 0.15982 0.5
Cu1_2 Cu 0.00000 0.00000 0.65982 0.5
Fe1_1 Fe 0.00000 0.00000 0.15982 0.5
Fe1_2 Fe 0.00000 0.00000 0.65982 0.5
O1_1 O 0.00000 0.00000 0.25425 0.5
O1_2 O 0.00000 0.00000 0.75425 0.5
O2_1 O 0.75000 0.25000 0.14507 1.
O2_2 O 0.25000 0.25000 0.14507 1.
O2_3 O 0.75000 0.25000 0.64507 1.
O2_4 O 0.25000 0.25000 0.64507 1.
Cl1_1 Cl 0.00000 0.00000 0.00000 1.
Cl1_2 Cl 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
Fe1_1 0.00000 2.30 0.82 mx,my,mz
Fe1_2 0.00000 -1.20 -0.82 mx,my,mz

