#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 10/20/2021 

data_5yOhtAoR
_audit_creation_date            2021-10-20
_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                    "Ba3 Ni Ru2 O9"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "JOURNAL OF SOLID STATE CHEMISTRY"
_citation_journal_volume        89
_citation_page_first            174
_citation_page_last             183
_citation_article_id            .
_citation_year                  1990
_citation_DOI                   10.1016/0022-4596(90)90309-L

loop_
_citation_author_name
"P. Lightfoot"
"P. D. Battle"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD   69091
_atomic_positions_source_other               .

_transition_temperature     95
_experiment_temperature     5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM4+ 1  1  .  primary 2 .

_exptl_crystal_magnetic_properties_details
;
NPD
;

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

_parent_space_group.name_H-M_alt  'P 6_3/m m c'
_parent_space_group.IT_number                       194
_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  194.268
_space_group_magn.name_BNS  "P 6_3'/m' m' c"
_space_group_magn.point_group_name  "6'/m'mm'"
_space_group_magn.point_group_number  "27.5.104"
_cell_length_a                 5.72560
_cell_length_b                 5.72560
_cell_length_c                 14.05960
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_cell_angle_gamma              120.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 -y,x-y,z,+1 
3 -x+y,-x,z,+1 
4 x,x-y,-z+1/2,+1 
5 -x+y,y,-z+1/2,+1 
6 -y,-x,-z+1/2,+1 
7 -x,-y,-z,+1 
8 y,-x+y,-z,+1 
9 x-y,x,-z,+1 
10 -x,-x+y,z+1/2,+1 
11 x-y,-y,z+1/2,+1 
12 y,x,z+1/2,+1 
13 x-y,x,z+1/2,-1 
14 -x,-y,z+1/2,-1 
15 y,-x+y,z+1/2,-1 
16 x-y,-y,-z,-1 
17 y,x,-z,-1 
18 -x,-x+y,-z,-1 
19 -x+y,-x,-z+1/2,-1 
20 x,y,-z+1/2,-1 
21 -y,x-y,-z+1/2,-1 
22 -x+y,y,z,-1 
23 -y,-x,z,-1 
24 x,x-y,z,-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
_atom_site_occupancy
Ba1 Ba 0.00000 0.00000 0.25000 1
Ba2 Ba 0.33333 0.66667 0.91100 1
Ni1 Ni 0.00000 0.00000 0.00000 1
Ru1 Ru 0.33333 0.66667 0.15460 1
O1 O 0.48670 0.97340 0.25000 1
O2 O 0.17080 0.34160 0.41700 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
Ni1 0.0 0.0 1.7(1). 0,0,mz 1.7(1) ? ?
Ru1 0.0 0.0 1.5(2) 0,0,mz 1.5(2) ? ?

