#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 01/27/2022
# From the magCIF file available as supplementary material of the paper 

data_5yOhtAoR
_audit_creation_date            2022-01-27
_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                    "Dy Ba Cu O6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        104
_citation_page_first            .
_citation_page_last             .
_citation_article_id            144401
_citation_year                  2021
_citation_DOI                   10.1103/PhysRevB.104.144401

loop_
_citation_author_name
"P. Yanda"
"F. Orlandi"
"P. Manuel"
"N. Boudjada"
"J. Rodriguez-Carvajal"
"A. Sundaresan"

_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     18.5
_experiment_temperature     13

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mY1 2 2 special primary 9 .

_exptl_crystal_magnetic_properties_details
;
NPD
Below 8K another magnetic phase exists (see #0.805)
The figure in the paper does not seem to be fully consistent with the magCIF file accompanying the paper, with respect to the orientation of the Dy1 moment. The magCIF file has been assumed correct.
;

_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 n m a'
_parent_space_group.IT_number                       62
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 1/2 0]

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

_space_group_magn.number_BNS 14.80 
_space_group_magn.name_BNS   "P_a 2_1/c"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 12.20080(7)
_cell_length_b                 11.34624(6)
_cell_length_c                 7.13892(4)
_cell_angle_alpha              90
_cell_angle_beta               90
_cell_angle_gamma              90

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 -x+1/2,-y+1/2,z+1/2,+1 
3 -x,-y,-z,+1 
4 x+1/2,y+1/2,-z+1/2,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x,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
Ba1 Ba 0.90746 0.125 0.9288 1
Dy1 Dy 0.28891 0.125 0.11719 1
Dy2 Dy 0.07433 0.125 0.39684 1
Cu1 Cu 0.66004 0.125 0.7115 1
O1_1 O 0.43322 0.9959 0.16862 1
O1_2 O 0.93322 0.2541 0.33138 1
O2_1 O 0.22816 0.75285 0.3552 1
O2_2 O 0.72816 0.49715 0.1448 1
O3 O 0.1005 0.125 0.0837 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
Dy1 0.10(3) 0.0 0.0 mx,my,mz 0.10(3) ? ?
Dy2 2.69(2) 0.0 1.33(5) mx,my,mz 3.00 ? ?
Cu1 -0.42(3) 0.0 0.37(7) mx,my,mz 0.56 ? ?

