#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 01/27/2022
# From the tables in the 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                    "Ho 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     17.5
_experiment_temperature     12

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type8K
_irrep_action
_irrep_modes_number
_irrep_presence
mY1 2 2 special primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD
Below 10.7K another magnetic phase exists (see #2.85)
;

_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                 12.1663(6)
_cell_length_b                 11.3106(6)
_cell_length_c                 7.1137(4)
_cell_angle_alpha              90.0000
_cell_angle_beta               90.0000
_cell_angle_gamma              90.0000

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      
Ho1 Ho   0.28776(11) 0.12500 0.1159(2)   1
Ho2 Ho   0.07428(13) 0.12500 0.39570(20) 1
Cu1  Cu  0.66042(15) 0.12500 0.7115(2)   1
Ba1  Ba  0.9051(2)   0.12500 0.9280(3)   1
O1_1  O  0.43264(14) 0.99660(14) 0.16683(15)  1
O1_2  O  0.93264(14) 0.25340(14) 0.33317(15)  1
O2_1  O  0.22769(11) 0.75297(17) 0.3560(2)    1
O2_2  O  0.72769(11) 0.49703(17) 0.1440(2)    1
O3    O  0.10116(20) 0.12500     0.0817(3)    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
Ho1  0.02(3) 0.0 0.49(6) mx,my,mz 0.49 ? ?
Ho2  1.84(7) 0.0 1.32(6) mx,my,mz 2.27 ? ?
Cu1 -0.34(4) 0.0 0.28(4) mx,my,mz 0.44 ? ?

