#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 24/02/2021 

data_5yOhtAoR
_audit_creation_date            2021-02-24
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Angew. Chem. Int. Ed."
_citation_journal_volume        54
_citation_page_first            12069
_citation_page_last             12073
_citation_article_id            .
_citation_year                  2015
_citation_DOI                   10.1002/anie.201506456

loop_
_citation_author_name
"M.-R. Li"
"M. Retuerto"
"Z. Deng"
"P. W. Stephens"
"M. Croft"
"Q. Huang"
"H. Wu"
"X. Deng"
"G. Kotliar"
"J. Sanchez-Benitez"
"J. Hadermann"
"D. Walker"
"M. Greenblatt"

_atomic_positions_source_database_code_ICSD  429765
_atomic_positions_source_other               .

_transition_temperature  520(?)
_experiment_temperature  70

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM2+  1  1  .  primary  9  .
mGM1+  1  1  .  primary  9  .


_exptl_crystal_magnetic_properties_details
;
NPD
Non-standard parent setting P2_1/n
Ferrimagnetic
mx and mz components of Fe and Re sites have been constrained to have equal values
See #0.543 for a quite different model under the same MSG at 100K
;

_active_magnetic_irreps_details
;
1k magnetic structure
Two 1-dim irreps involved as primary. This means that two order parameters are present. One for the ordering of the Fe and Re moments, and another one with different irrep for the Mn ordering. 
At 300K and 250K, Mn moments are reported to be zero (see #0.546 and #0.547) and a single irrep is involved. The Mn magnetic ordering according to a different irrep in the present structure breaks the symmetry and reduces the MSG to P-1, and this implies that some phase transition must take place between 250K and 70K. 
As the Mn mx aand mz components are associated to the second order parameter, their relative sign with respect to the other moment values in the full arrangement can be changed as it will correspond to a domain-related arrangement with one of the two order parameters with opposite sign. The sign of the Mn my component, associated with the same irrep as the spin arrangement of Fe and Re atomos, is on the contrary fully correlated with the Fe and Re moment arrangement.
;

_parent_space_group.name_H-M_alt  'P 2_1/c'
_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,c;0,0,0'



_space_group_magn.number_BNS  2.4
_space_group_magn.name_BNS  "P -1"
_cell_length_a             5.19340
_cell_length_b             5.35670
_cell_length_c             7.57910
_cell_angle_alpha          90.00
_cell_angle_beta           89.88
_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 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn1_1 Mn 0.99040 0.05300 0.24020 1.
Mn1_2 Mn  0.50960 0.55300 0.25980 1.
Fe1_1 Fe 0.50000 0.00000 0.50000 0.9446
Fe1_2 Fe  0.00000 0.50000 0.00000 0.9446
Re1_1 Re 0.50000 0.00000 0.50000 0.0554
Re1_2 Re  0.00000 0.50000 0.00000 0.0554
Re2_1 Re 0.50000 0.00000 0.00000 0.9446
Re2_2 Re  0.00000 0.50000 0.50000 0.9446
Fe2_1 Fe 0.50000 0.00000 0.00000 0.0554
Fe2_2 Fe  0.00000 0.50000 0.50000 0.0554
O1_1 O 0.19260 0.19190 0.93330 1.
O1_2 O  0.30740 0.69190 0.56670 1.
O2_1 O 0.17360 0.18650 0.56020 1.
O2_2 O  0.32640 0.68650 0.93980 1.
O3_1 O 0.38000 0.94200 0.24890 1.
O3_2 O  0.12000 0.44200 0.25110 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
Mn1_1 1.16(14) -1.46(11) 1.07(17) mx,my,mz   2.15
Mn1_2 -1.16 1.46 -1.07 mx,my,mz              2.15
Fe1_1 3.27(5) 0.00000 3.27 mx,my,mz          4.62
Fe1_2 3.27 0.00000 3.27 mx,my,mz             4.62
Re2_1 -0.145(2) 0.00000 -0.145 mx,my,mz      0.205
Re2_2 -0.145 0.00000 -0.145 mx,my,mz         0.205

