#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 19/04/2021 

data_5yOhtAoR
_audit_creation_date            2021-04-19
_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            094417
_citation_year                  2021
_citation_DOI                   10.1103/PhysRevB.103.094417

loop_
_citation_author_name
"A. Samartzis"
"S. Chillal"
"A. T. M. N. Islam"
"K. Siemensmeyer"
"K. Prokes"
"D. J. Voneshen"
"A. Senyshyn"
"D. Khalyavin"
"B. Lake"

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_temperature_position_structure         .
_temperature_atom_positions             15              
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            2

_transition_temperature  6.3
_experiment_temperature  2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM2  1  1  .  primary  2  .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure, except cell parameters, from a determination at 15K.
The MSG of the structure (and the corresponding irrep) implies two free parameters to describe the moment of the Cu in the asymmetric unit, which should be refined. Unfortunately their values are not found in the paper. Apparently only the moment magnitude is given. From inspection of the figures in the publication it seems that for unexplained reasons the proposed model sets to zero the free y component of Cu1. The model is presented here under this assumption.
;

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

_parent_space_group.name_H-M_alt  'P 4_1 3 2'
_parent_space_group.IT_number                       213
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

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

_space_group_magn.number_BNS  213.65
_space_group_magn.name_BNS  "P 4_1' 3 2'"
_cell_length_a             12.8277(8)
_cell_length_b             12.8277(8)
_cell_length_c             12.8277(8)
_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+1/2,-y+1/2,-z,+1 
3 -x,y+1/2,-z+1/2,+1 
4 -x+1/2,-y,z+1/2,+1 
5 z,x,y,+1 
6 y,z,x,+1 
7 -y,z+1/2,-x+1/2,+1 
8 -z+1/2,-x,y+1/2,+1 
9 -y+1/2,-z,x+1/2,+1 
10 z+1/2,-x+1/2,-y,+1 
11 y+1/2,-z+1/2,-x,+1 
12 -z,x+1/2,-y+1/2,+1 
13 x+1/4,-z+1/4,y+3/4,-1 
14 x+3/4,z+1/4,-y+1/4,-1 
15 z+3/4,y+1/4,-x+1/4,-1 
16 -z+1/4,y+3/4,x+1/4,-1 
17 -y+1/4,x+3/4,z+1/4,-1 
18 y+1/4,-x+1/4,z+3/4,-1 
19 y+3/4,x+1/4,-z+1/4,-1 
20 -y+3/4,-x+3/4,-z+3/4,-1 
21 -x+1/4,z+3/4,y+1/4,-1 
22 -x+3/4,-z+3/4,-y+3/4,-1 
23 z+1/4,-y+1/4,x+3/4,-1 
24 -z+3/4,-y+3/4,-x+3/4,-1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.47380 0.87500 0.27620 
Te1 Te 0.33710 0.91800 0.06400
Ba1 Ba 0.05630 0.05630 0.05630
Ba2 Ba 0.87500 0.87500 0.87500
O1 O 0.57630 0.92420 0.37370
O2 O 0.26620 0.81150 0.99000
O3 O 0.22670 0.97390 0.13720

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
Cu1 0.325 0.00000 0.325 mx,my,mx 0.46

