#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 14/05/2020

data_5yOhtAoR
_audit_creation_date            2020-05-14
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        65
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            104439
_citation_year                  2002
_citation_DOI                   10.1103/PhysRevB.65.104439

loop_
_citation_author_name
"R.K. Li"
"L. Gu"
"C. Greaves"



_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature  ?
_experiment_temperature  5


loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mX2+  2  1  .  primary  1  .

_exptl_crystal_magnetic_properties_details
;
NPD
Transition temperature is not given
A similar structure at room temperature is also reported, with moment at Co/Cu site: mz=0.56(5)
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal symmetry (6 possible)
The MSG label assigned in the original reference is not correct
1-dim small irrep as primary. The irrep has two k-vectors, only one is present in the model. A domain-equivalent 4-fold rotated arrangement corresponds to the other k-vector of the irrep.
The 2k model with the two k-vectors of the irrep involved, which could possibly equally fit the NPD data is not discussed.
;

_parent_space_group.name_H-M_alt  'I 4/m m m'
_parent_space_group.IT_number                       139
_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  'a-b,a+b,c;0,0,1/2'
_space_group_magn.transform_BNS_Pp_abc  '-c,-a,b;0,0,-1/2'



_space_group_magn.number_BNS  64.480
_space_group_magn.name_BNS  "C_A m c a"
_cell_length_a             5.51120
_cell_length_b             5.51120
_cell_length_c             20.62800
_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,-y+1/2,-z+1/2,+1
4 -x,y+1/2,-z+1/2,+1
5 -x,-y,-z,+1
6 x,y,-z,+1
7 -x,y+1/2,z+1/2,+1
8 x,-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+1/2,y,z+1/2,+1
3 x+1/2,y+1/2,z,-1
4 x,y+1/2,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
Ba1 Ba 0.00000 0.00000 0.50000 1.
Nd1 Nd 0.00000 0.00000 0.68700 0.5
Ce1 Ce 0.00000 0.00000 0.68700 0.5
Co1 Co 0.50000 0.50000 0.10047 0.55
Cu1 Cu 0.50000 0.50000 0.10047 0.45
O1 O 0.00000 0.00000 0.00000 1.
O2 O 0.75000 0.25000 0.61282 1.
O3 O 0.75000 0.25000 0.75000 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
Co1 0.00000 0.00000 0.88(5) 0,0,mz


