#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 03/12/2020

data_5yOhtAoR
_audit_creation_date            2020-12-03
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Chem. Commun."
_citation_journal_volume        55
_citation_page_first            3331
_citation_page_last             3334
_citation_article_id            ?
_citation_year                  2019
_citation_DOI                   10.1039/c9cc00038k

loop_
_citation_author_name
"C.E. Frank"
"E.E. McCabe"
"F. Orlandi"
"P. Manuel"
"X. Tan"
"Z. Deng"
"M. Croft"
"V. Cascos"
"T. Emge"
"H.L. Feng"
"S. Lapidus"
"C. Jin"
"M. Wu"
"M.R. Li"
"S. Ehrlich"
"S. Khalid"
"N. Quackenbush"
"S. Yu"
"D. Walker"
"M. Greenblatt"



_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature  94
_experiment_temperature  60

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mE1-E2-  2   2   general  primary  18  .

_exptl_crystal_magnetic_properties_details
;
NPD
Non-standard setting P2_1/n of the parent.
Moments are assigned globally to the mixed sites. Here for for simplicity they are attributed to the prevailing atomic species in the corresponding site.
Some negative signs have been added to the moment components of some sites that are listed all positive in the supplemental material of the original article, in order to make the resulting moment vectors consistent with Figure 3 in the article, assuming the Figure is correct.
;

_active_magnetic_irreps_details
;
1k amgnetic structure
k-maximal magnetic symmetry
2-dim (physically irreducible) irrep along a general direction as primary
Irrep label used here refers to the standard setting P2_1/c of the parent space group, as obtained with the transformation indicated above. Propagation vector in this setting: (1/2,1/2,1/2.)
The model includes many ad-hoc constraints that are not symmetry-forced.
;

_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 [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,1/2a-1/2b,b;0,1/4,0'



_space_group_magn.number_BNS  2.7
_space_group_magn.name_BNS  "P_S -1"
_cell_length_a             10.46080
_cell_length_b             10.68420
_cell_length_c             7.62930
_cell_angle_alpha          90.00
_cell_angle_beta           90.00
_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+1/2,-y,-z,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/2,y+1/2,z,+1
3 x,y+1/2,z,-1
4 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
Mn1_1 Mn 0.24650 0.27565 0.74600 0.9197
Mn1_2 Mn  0.00350 0.52565 0.75400 0.9197
Co1_1 Co 0.24650 0.27565 0.74600 0.0803
Co1_2 Co  0.00350 0.52565 0.75400 0.0803
Mn2_1 Mn 0.25000 0.00000 0.50000 0.1606
Mn2_2 Mn  0.00000 0.25000 0.00000 0.1606
Co2_1 Co 0.25000 0.00000 0.50000 0.8394
Co2_2 Co  0.00000 0.25000 0.00000 0.8394
Re1_1 Re 0.25000 0.00000 0.00000 1.
Re1_2 Re  0.00000 0.25000 0.50000 1.
O1_1 O 0.17095 0.15215 0.92960 0.94
O1_2 O  0.07905 0.40215 0.57040 0.94
O2_1 O 0.15530 0.15980 0.55740 0.985
O2_2 O  0.09470 0.40980 0.94260 0.985
O3_1 O 0.44015 0.21665 0.73780 0.965
O3_2 O  0.80985 0.46665 0.76220 0.965

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 -1.323(7) 1.156(6) 1.657(9) mx,my,mz  2.41(7)
Mn1_2 -1.323    1.156    1.657    mx,my,mz  2.41
Co2_1 0.00000 2.41(1) 0.00000    mx,my,mz  2.41(1)
Co2_2 0.00000 -2.41    0.00000    mx,my,mz  2.41
Re1_1 0.00000 -0.804(6) 0.00000  mx,my,mz  0.804(6)
Re1_2 0.00000 -0.804    0.00000  mx,my,mz  0.804


