#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 01/05/2021 

data_5yOhtAoR
_audit_creation_date            2021-05-01
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Inorg. Chem."
_citation_journal_volume        53
_citation_page_first            7983
_citation_page_last             7992
_citation_article_id            .
_citation_year                  2014
_citation_DOI                   10.1021/ic5006715

loop_
_citation_author_name
"R. Morrow"
"J. W. Freeland"
"P. M. Woodward"

_atomic_positions_source_database_code_ICSD  238145
_atomic_positions_source_other               .

_transition_temperature  210
_experiment_temperature  10

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM2+  1  1  . primary  6  .

_exptl_crystal_magnetic_properties_details
;
NPD
Non-standard parent setting P2_1/n
FM on the plane ac. Ferrimagnetic.
Diffraction data were obtained at several temperatures, but moment values are reported without indicating any particular temperature. We assume they refer to data obtained at the lowest temperature of 10K.
Fe and Os moments are strongly correlated and several pairs of values, with the Os moment maagnitude fixed and chosen arbitrarily, equally fit the data. The pair of values reproduced here is the one proposed in the paper as being consistent with magnetometry results.
;

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

_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 [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,-a+c;0,0,0'

_space_group_magn.number_BNS  14.79
_space_group_magn.name_BNS  "P 2_1'/c'"
_cell_length_a             5.49980
_cell_length_b             5.51120
_cell_length_c             7.77840
_cell_angle_alpha          90.00
_cell_angle_beta           89.917
_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 
3 -x+1/2,y+1/2,-z+1/2,-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 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1 Ca 0.99540 0.02660 0.24990 0.5
Sr1 Sr 0.99540 0.02660 0.24990 0.5
Fe1 Fe 0.50000 0.00000 0.50000 1.
Os1 Os 0.50000 0.00000 0.00000 1.
O1 O 0.22440 0.22210 0.97230 1.
O2 O 0.20850 0.21160 0.53760 1.
O3 O 0.43520 0.98810 0.25150 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
Fe1 0.00000 0.00000 4.3(1) mx,my,mz  4.3(1)
Os1 0.00000 0.00000 -2.25 mx,my,mz   2.25

