#Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 06/08/2018 15:57:36
# Database entry: 1.94 Ba3LaRu2O9
# Cif-like file for the case 1.94


data_5yOhtAoR
_audit_creation_date            2018-06-08
_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 La Ru2 O9'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        87
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            134402
_citation_year                  2013
_citation_DOI                   10.1103/PhysRevB.87.134402

loop_
_citation_author_name
"M.S. Senn"
"S.A.J. Kimber"
"A.M.A. Lopez"
"A.H. Hill"
"J.P. Attfield"



_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               "."

_transition_temperature     22
_experiment_temperature     1.6

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mM2+ 3 1 . primary 2 .
mM3+ 3 1 . primary 1 .

_exptl_crystal_magnetic_properties_details
;
NPD
positional structure from a model at 11K.
An orthogonal setting is used, in accordance with the one in the figure of the reference.
;

_active_magnetic_irreps_details
;
1k magnetic structure
two primary irreps involved to produce a collinear arrangement on the plane xz along an arbitrary direction.
Magnetic ordering reduces the symmetry to monoclinic.
;

_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 1/2 0]

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


_space_group_magn.number_BNS  14.84
_space_group_magn.name_BNS  "P_C  2_1/c"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 5.94920
_cell_length_b                 10.30430
_cell_length_c                 14.99810
_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+1/2,+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+1/2,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
Ba1 Ba 0.00000 0.00000 0.25000 1
Ba2 Ba 0.00000 0.33333 0.89090 1
La1 La 0.00000 0.00000 0.00000 1
Ru1 Ru 0.00000 0.33333 0.16556 1
O1_1 O 0.00000 0.48730 0.25000 1
O1_2 O 0.26905 0.75635 0.25000 1
O2_1 O 0.00000 0.17889 0.40471 1
O2_2 O 0.73166 0.91056 0.40471 1
O2_3 O 0.26833 0.91056 0.40471 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
Ru1 -1.3(1) 0.0 -0.6(2) mx,my,mz

