#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 26/06/2021 

data_5yOhtAoR
_audit_creation_date            2021-06-26
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Physical Review B"
_citation_journal_volume        103
_citation_page_first            .
_citation_page_last             .
_citation_article_id            174405
_citation_year                  2021
_citation_DOI                   10.1103/PhysRevB.103.174405

loop_
_citation_author_name
"M. G. Kim"
"W. Ratcliff"
"D. M. Pajerowski"
"J.-W. Kim"
"J.-Q. Yan"
"J. W. Lynn"
"A. I. Goldman"
"A. Kreyssig"

_atomic_positions_source_database_code_ICSD  162833
_atomic_positions_source_other               .

_temperature_position_structure         5
_temperature_atom_positions             .              
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_transition_temperature  21
_experiment_temperature  3

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mY3- 1  1  .  primary 2  .
mY1+ 1  1  .  primary 1  .

_exptl_crystal_magnetic_properties_details
;
NSD and XRMS
Fe moments are reported to order at 72K, while Pr becomes ordered below 21K
Position structure is not given. Here that reported by another study at 5K is used.
Magnetic moment magnitudes are not reported. Here arbitrary values are used.
Polar along a
See #1.584 for a very different model proposed for this phase, obtained from NPD data.  
;

_active_magnetic_irreps_details
;
1k magnetic structure
Two different 1-dim irreps are active as primary irreps. One for the Fe ordering and another one for the Pr spin arrangement
The superposition of the two different order parametes breaks further the symmetry into a polar MSG.
The relative sign of the Fe and Pr spins is arbitrary. Its two possible values correspond to domain -related equivalent arrangements.
;

_parent_space_group.name_H-M_alt  'C m m e'
_parent_space_group.IT_number                       67
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1 0 0]

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

_space_group_magn.number_BNS  27.85
_space_group_magn.name_BNS  "P_A c c 2"
_cell_length_a             5.63740
_cell_length_b             5.60630
_cell_length_c             8.59660
_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+1/2,y,-z,+1 
4 x+1/2,-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
Pr1 Pr 0.00000 0.25000 0.13850
Fe1 Fe 0.25000 0.00000 0.50000
As1 As 0.00000 0.25000 0.65650
O1 O 0.25000 0.00000 0.00000

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
Pr1 1.00000 0.00000 0.00000 mx,0,mz  1.0
Fe1 0.50000 0.00000 0.00000 mx,0,0   0.5

