#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 10/31/2022

data_5yOhtAoR
_audit_creation_date            2022-10-31
_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                    "Y1 Ba1 Co2 O5"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW LETTERS"
_citation_journal_volume        84
_citation_page_first            2969
_citation_page_last             2972
_citation_article_id            .
_citation_year                  2000
_citation_DOI                   10.1103/PhysRevLett.84.2969

loop_
_citation_author_name
"T. Vogt"
"P. M. Woodward"
"P. Karen"
"B. A. Hunter"
"P. Henning"
"A. R. Moodenbaugh"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  171433
_atomic_positions_source_other               .

_transition_temperature     330
_experiment_temperature     300

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mM5- 2 2 special primary 1 .

_exptl_crystal_magnetic_properties_details
;
NPD
The model includes a structural distortion into the space group Pmmm, appearing simultaneously with the magnetic phase transition, which is consistent with the MSG resulting from the magnetic ordering.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
2-dim irrep along a special direction
;

_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 0]

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

_space_group_magn.number_BNS  65.489
_space_group_magn.name_BNS  "C_a m m m"
_space_group_magn.point_group_name  "mmm1'"
_space_group_magn.point_group_number  "8.2.25"
_cell_length_a                 7.78440
_cell_length_b                 7.77000
_cell_length_c                 7.48080
_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 
5 -x+1/2,-y,-z,+1 
6 -x+1/2,y,z,+1 
7 x,-y,z,+1 
8 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 
3 x,y+1/2,z,-1 
4 x+1/2,y,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
Ba1 Ba 0.25000 0.25000 0.00000 1
Y1 Y 0.25000 0.25000 0.50000 1
Co1 Co 0.00000 0.00000 0.25850 1
O1 O 0.00000 0.00000 0.00000 1
O2 O 0.00000 0.25000 0.31400 1
O3 O 0.25000 0.00000 0.30960 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
_atom_site_moment.magnitude
_atom_site_moment.spherical_azimuthal
_atom_site_moment.spherical_polar
Co1 0.0 2.10(1) 0.0 0,my,0 2.10(1) ? ?

