# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 31/01/2018 22:11:24
# icsd_407506.cif

data_5yOhtAoR
_audit_creation_date            2018-01-31
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Physical Review B"
_citation_journal_volume        96
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            180410
_citation_year                  2017
_citation_DOI                   10.1103/PhysRevB.96.180410

loop_
_citation_author_name
"C.D. Ling"
"M.C. Allison"
"S. Schmid"
"M. Avdeev"
"J.S. Gardner"
"C.-W. Wang"
"D.H. Ryan"
"M. Zbiri"
"T. Sohnel"




_atomic_positions_source_database_code_ICSD  407506
_atomic_positions_source_other               .

_transition_temperature  3.5
_experiment_temperature  1.6

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mL1+  3  1  .  primary  3  .

_exptl_crystal_magnetic_properties_details
;
high resolution NPD and Mossbauer spectroscopy
Fe1 was considered magnetically inactive, Fe2+(S=0), and was not included in the fit.
;

_active_magnetic_irreps_details
;
k-maximal magnetic symmetry (4 possible)
For the NPD data multi-k structures were undistinguishable from the one reported.
Mossbauer spectra were used to discard the alternative multi-k models.
;

_parent_space_group.name_H-M_alt  'P  -3  m  1'
_parent_space_group.IT_number         164
_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 1/2]

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



_space_group_magn.number_BNS  12.63
_space_group_magn.name_BNS  "C_c  2/m"
_cell_length_a             6.82220
_cell_length_b             13.64440
_cell_length_c             18.28200
_cell_angle_alpha          90.00
_cell_angle_beta           90.00
_cell_angle_gamma          120.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1
2 x-2y,-y,-z,+1
3 -x,-y,-z,+1
4 -x+2y,y,z,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x,y+1/2,z+1/2,+1
3 x,y,z+1/2,-1
4 x,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
Fe1 Fe 0.00000 0.00000 0.00000
Fe2_1 Fe 0.50000 0.00000 0.25000
Fe2_2 Fe  0.00000 0.25000 0.25000
Sn1 Sn 0.00000 0.00000 0.25000
Sn2_1 Sn 0.16518 0.41741 0.41962
Sn2_2 Sn  0.16517 0.16517 0.41962
Si1 Si 0.33333 0.33333 0.11760
O1 O 0.33333 0.33333 0.20770
O2 O 0.33333 0.33333 0.43645
O3_1 O 0.15330 0.42335 0.30755
O3_2 O  0.15330 0.15330 0.30755
O4_1 O 0.46360 0.26820 0.09125
O4_2 O  0.46360 0.46360 0.09125

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Fe2_1 0.00000 0.00000 0.00000 0,0,0
Fe2_2 0.44000 2.71000 0.00000 mx,my,mz


