#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 28/04/2021 

data_5yOhtAoR
_audit_creation_date            2021-04-28
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "J. Mater. Chem."
_citation_journal_volume        13
_citation_page_first            1758
_citation_page_last             1763
_citation_article_id            .
_citation_year                  2003
_citation_DOI                   10.1039/b301935g

loop_
_citation_author_name
"Y. Doi"
"Y. Hinatsu"
"A. Nakamura"
"Y. Ishii"
"Y. Morii"

_atomic_positions_source_database_code_ICSD  55713
_atomic_positions_source_other               .

_temperature_position_structure         100
_temperature_atom_positions             .              
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_transition_temperature  42
_experiment_temperature  10

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mX3+  3  1  .  primary  2  .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a measurement at 100K
;

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

_parent_space_group.name_H-M_alt  'F m -3 m'
_parent_space_group.IT_number                       225
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

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

_space_group_magn.number_BNS  128.410
_space_group_magn.name_BNS  "P_I 4/m n c"
_cell_length_a             8.28780
_cell_length_b             8.28780
_cell_length_c             8.28780
_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 -y,x,z,+1 
3 y,-x,z,+1 
4 y,x+1/2,-z+1/2,+1 
5 -y,-x+1/2,-z+1/2,+1 
6 -x,-y,z,+1 
7 -x,y+1/2,-z+1/2,+1 
8 x,-y+1/2,-z+1/2,+1 
9 -x,-y,-z,+1 
10 y,-x,-z,+1 
11 -y,x,-z,+1 
12 -y,-x+1/2,z+1/2,+1 
13 y,x+1/2,z+1/2,+1 
14 x,y,-z,+1 
15 x,-y+1/2,z+1/2,+1 
16 -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+1/2,z,+1 
3 x,y+1/2,z+1/2,-1 
4 x+1/2,y,z+1/2,-1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ba1 Ba 0.25000 0.25000 0.25000
Tm1 Tm 0.50000 0.00000 0.00000
Ru1 Ru 0.00000 0.00000 0.00000
O1_1 O 0.23660 0.00000 0.00000
O1_2 O  0.00000 0.00000 0.23660

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
Tm1 0.00000 0.00000 1.91(3) 0,0,mz  1.91(3)
Ru1 0.00000 0.00000 -2.13(5) 0,0,mz   2.13(5)

