#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:18:11
# Database entry: 1.166 La2LiOsO6
# Cif-like file for the case 1.166


data_5yOhtAoR
_audit_creation_date            2017-11-19
_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                    'La2 Li Os O6'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        93
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            014431
_citation_year                  2016
_citation_DOI                   10.1103/PhysRevB.93.014431

loop_
_citation_author_name
"C.M. Thompson"
"C.A. Marjerrison"
"A.Z. Sharma"
"C.R. Wiebe"
"D.D. Maharaj"
"G. Sala"
"R. Flacau"
"A.M. Hallas"
"Y. Cai"
"B.D. Gaulin"
"G.M. Luke"
"J.E. Greedan"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     30
_experiment_temperature     3.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mD1+D2+ 2 2 general primary 6 .

_exptl_crystal_magnetic_properties_details
;
NPD
Parent non-standard setting P2_1/n
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (only 1-possible) and it is also the minimal possible symmetry.
2-dim physically irreducible irrep active.
k-vector and irrep label with respect to the non-standard setting P2_1/n
;

_parent_space_group.name_H-M_alt  'P  2_1/n'
_parent_space_group.IT_number                       14
_parent_space_group.transform_Pp_abc  'a,b,a+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  '2a,2b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '-1/2a+1/2b,c,b;1/4,-1/4,0'


_space_group_magn.number_BNS  2.7
_space_group_magn.name_BNS  "P_S  -1"
_space_group_magn.point_group_name  "-11'"
_space_group_magn.point_group_number  "2.2.4"
_cell_length_a                 11.08860
_cell_length_b                 11.26240
_cell_length_c                 7.84400
_cell_angle_alpha              90.00
_cell_angle_beta               90.20
_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

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
4 x+1/2,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
La1_1 La 0.24450 0.02350 0.24800 1
La1_2 La 0.00550 0.27350 0.25200 1
Li1_1 Li 0.25000 0.25000 0.50000 1
Li1_2 Li 0.00000 0.00000 0.00000 1
Os1_1 Os 0.25000 0.25000 0.00000 1
Os1_2 Os 0.00000 0.00000 0.50000 1
O1_1 O 0.10900 0.14500 0.04000 1
O1_2 O 0.14100 0.39500 0.46000 1
O2_1 O 0.29000 0.24050 0.24500 1
O2_2 O 0.96000 0.49050 0.25500 1
O3_1 O 0.15250 0.39000 0.04600 1
O3_2 O 0.09750 0.64000 0.45400 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
Os1_1 -0.2(2) 1.6(2) 0.8(3) mx,my,mz
Os1_2 -0.2 1.6 0.8 mx,my,mz

