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


data_5yOhtAoR
_audit_creation_date            2018-10-13
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "J. Amer. Chem. Soc."
_citation_journal_volume        135
_citation_page_first            18824
_citation_page_last             18830
_citation_article_id            ?
_citation_year                  2013
_citation_DOI                   10.1021/ja407342w

loop_
_citation_author_name
"R. Morrow"
"R. Mishra"
"O.D. Restrepo"
"M.R. Ball"
"W. Windl"
"S. Wurmehl"
"U. Stockert"
"B. Buchner"
"P.M. Woodward"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature  108
_experiment_temperature  80

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mV1+  2  1  .  primary  6  .

_exptl_crystal_magnetic_properties_details
;
NPD
below 70K another magnetic phase exists where the Co spins are also ordered with a different k-vector (see #2.25). Other models with only the Co spins ordered or with both Co and Os ordered gave only slightly worse fits.
See (Yan et al., Phys. Rev. Let. 112, 147202 (2014)) for a completely different model for this phase (see #0.210), including a different space group for the underlying atomic positions.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (1 possible)
2 vectors in the irrep star. Only one vector active. 1-dim small irrep star.
irrep label corresponds to a standard setting for the parent space group (k=(1/2,1/2,0) in the standard setting).
;

_parent_space_group.name_H-M_alt  'I 2/m'
_parent_space_group.IT_number                       12
_parent_space_group.transform_Pp_abc  'a+c,b,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  'c,-1/4a+1/4b-1/2c,-1/2a-1/2b-c;0,0,0'



_space_group_magn.number_BNS  2.7
_space_group_magn.name_BNS  "P_S -1"
_cell_length_a             11.01580
_cell_length_b             11.01940
_cell_length_c             8.02350
_cell_angle_alpha          90.00
_cell_angle_beta           90.57
_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,-y,-z,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/4,y+3/4,z+1/2,+1
3 x+1/2,y+1/2,z,+1
4 x+3/4,y+1/4,z+1/2,+1
5 x+3/4,y+3/4,z+1/2,-1
6 x,y+1/2,z,-1
7 x+1/4,y+1/4,z+1/2,-1
8 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
Sr1 Sr 0.25000 0.00000 0.24990 1.
Co1 Co 0.00000 0.00000 0.50000 1.
Os1 Os 0.00000 0.00000 0.00000 1.
O1 O 0.00000 0.00000 0.24230 1.
O2_1 O 0.10280 0.14030 0.00000 0.5
O2_2 O  0.89720 0.14030 0.00000 0.5
O3_1 O 0.13875 0.39845 0.00000 0.5
O3_2 O  0.86125 0.39845 0.00000 0.5

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Co1 0.00000 0.00000 0.00000 mx,my,mz
Os1 1.11 -1.11 0.00000 mx,my,mz
