#Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 06/08/2018 15:56:30
# Database entry: 0.3 Ca3LiOsO6
# Cif-like file for the case 0.3

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                    'Ca3 Li Os O6'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        86
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            054403
_citation_year                  2012
_citation_DOI                   ?

loop_
_citation_author_name
"Calder, S."

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               "."

_transition_temperature     117.1
_experiment_temperature     4

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM3+ 2 2 special primary ? ?
mGM2+ 1 1 . secondary ? ?

_exptl_crystal_magnetic_properties_details
;
NPD, MRXS
binary axis kept along a (or equivalent)
weak ferromagnetism expected on the plane perpendicular to the binary axis.
;

_active_magnetic_irreps_details
;
1k magnetic structure
allowed mz corresponds to a secondary irrep mode (mGM2+),  ferromagnetic.
the mGM3+ irrep also includes a ferromagnetic mode perpendicular to x, and on the plane xy, but not detected.
;

_parent_space_group.name_H-M_alt  'R  -3c'
_parent_space_group.IT_number                       167
_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/3-2b/3-2c/3,-a,a/3+2b/3-c/3;0,1/2,0'


_space_group_magn.number_BNS  15.89
_space_group_magn.name_BNS  "C  2'/c'  "
_space_group_magn.point_group_name  "2'/m'"
_space_group_magn.point_group_number  "5.5.16"
_cell_length_a                 9.2570
_cell_length_b                 9.2570
_cell_length_c                 10.7630
_cell_angle_alpha              90.0000
_cell_angle_beta               90.0000
_cell_angle_gamma              120.0000

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+1/3,-y+2/3,-z+1/6,-1 
4 -x+y+1/3,y+2/3,z+1/6,-1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+2/3,y+1/3,z+1/3,+1 
3 x+1/3,y+2/3,z+2/3,+1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Os Os 0.00000 0.00000 0.00000 1
Ca1 Ca 0.64600 0.00000 0.25000 1
Ca2 Ca 0.00000 0.64600 0.25000 1
O1 O 0.02810 0.84380 0.39420 1
O2 O -0.84380 -0.8157 0.39420 1
O3 O 0.8157 -0.02810 0.39420 1
Li Li 0.00000 0.00000 0.25000 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
Os 2.2 0.0 0.0 mx,my,mz

