#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 04/06/2025

data_5yOhtAoR
_audit_creation_date            2025-04-06
_audit_creation_method          "Bilbao Crystallographic Server"

_chemical_name_systematic
;
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    "Pr1 Ca1 Fe1 O4"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        91
_citation_page_first            .
_citation_page_last             .
_citation_article_id            224402
_citation_year                  2015
_citation_DOI                   10.1103/PhysRevB.91.224402

loop_
_citation_author_name
"N. Qureshi"
"M. Valldor"
"L. Weber"
"A. Senyshyn"
"Y. Sidis"
"M. Braden"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     >330
_experiment_temperature     293

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mY4+ 1 1 . primary 2 .

_exptl_crystal_magnetic_properties_details
;
NPD
Non standard parent space group Bmeb
Fe Moment magnitude given here is estimated from a figure in the paper
A spin-flop transition with the spins acquiring the c direction is observed at lower temperatures 
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep
;

_parent_space_group.name_H-M_alt  'C m c e'
_parent_space_group.IT_number                       64
_parent_space_group.transform_Pp_abc  'a,-c,b;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  'b,-a,c;0,0,0'


_space_group_magn.number_BNS  56.374
_space_group_magn.name_BNS  "P_A c c n"
_space_group_magn.point_group_name  "mmm1'"
_space_group_magn.point_group_number  "8.2.25"
_cell_length_a                 5.43440
_cell_length_b                 5.48240
_cell_length_c                 12.13180
_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+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 
6 x,-y+1/2,z+1/2,+1 
7 -x+1/2,y,z+1/2,+1 
8 x+1/2,y+1/2,-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,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
Pr1 Pr 0.00000 0.01002 0.35770 0.509
Ca1 Ca 0.00000 0.01002 0.35770 0.491
Fe1 Fe 0.00000 0.00000 0.00000 1.
O1 O 0.25000 0.25000 0.01310 1.06
O2 O 0.00000 0.95290 0.17280 1.04

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
_atom_site_moment.spherical_azimuthal
_atom_site_moment.spherical_polar
Fe1 0.0 1.7 0.0 0,my,mz 1.7 ? ?

