#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 09/23/2021

data_5yOhtAoR
_audit_creation_date            2021-09-23
_audit_creation_method          "Bilbao Crystallographic Server"

_chemical_name_systematic
;
;
_chemical_name_common                    ?
_chemical_formula_moiety                 7
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    "Dy Mn2 O5"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Scientific Reports"
_citation_journal_volume        7
_citation_page_first            .
_citation_page_last             .
_citation_article_id            14506
_citation_year                  2017
_citation_DOI                   10.1038/s41598-017-15150-w

loop_
_citation_author_name
"S. Chattopadhyay"
"S. Petit"
"E. Ressouche"
"S. Raymond"
"V. Baledent"
"G. Yahia"
"W. Peng"
"J. Robert"
"M.-B. Lepetit"
"M. Greenblatt"
"P. Foury-Leylekian"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    300
_temperature_cell_parameters            300

_atomic_positions_source_database_code_ICSD  18308
_atomic_positions_source_other               .

_transition_temperature     8
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mX2 2  2  general primary 22 .

_exptl_crystal_magnetic_properties_details
;
NSD
Cell parameters could not be found in the publication
Oxygen positions are not reported. 
Cell parameters and oxygen positions are therefore taken here from a model at room temperature, retrieved from the ICSD
See #1.324 for a very different model of higher symmetry but with the same irrep for the same phase.
Between 42K and 8K an incommensurate magnetic structure is reported.
;

_active_magnetic_irreps_details
;
1k magnetic structure
2-dim irrep as primary along a general direction
Apparently the refinement was done without controlling neither the underlying MSG or the possible irreps involved.
The model includes many ad-hoc constraints, which are not symmetry based, neither by the underlying MSG or the irrep involved.
Despite the constraints included the MSG of the proposed structure is only monoclinic, with many magnetic atoms being symmetry independent.
Models with higher symmetries are possible for the same active irrep (see #1.324). 
;

_parent_space_group.name_H-M_alt  "P b a m"
_parent_space_group.IT_number                       55
_parent_space_group.transform_Pp_abc  "a,b,c;0,0,0"

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/2 0 0]

_parent_space_group.child_transform_Pp_abc  "2a,b,c;0,0,0"
_space_group_magn.transform_BNS_Pp_abc  "b,c,a;0,0,0"

_space_group_magn.number_BNS  7.28
_space_group_magn.name_BNS  "P_c c"
_space_group_magn.point_group_name  "m1'"
_space_group_magn.point_group_number  "4.2.10"
_cell_length_a                 14.58800
_cell_length_b                 8.55510
_cell_length_c                 5.68750
_cell_angle_alpha              90.00000
_cell_angle_beta               90.00000
_cell_angle_gamma              90.00000

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,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
Dy1_1 Dy 0.06935 0.1719 0.00000 1
Dy1_2 Dy 0.18065 0.6719 0.00000 1
Dy1_3 Dy 0.31935 0.3281 0.00000 1
Dy1_4 Dy 0.43065 0.8281 0.00000 1
Mn1_1 Mn 0.00000 0.50000 0.25436 1
Mn1_2 Mn 0.25000 0.00000 0.74520 1
Mn2_1 Mn 0.2056 0.3507 0.50000 1
Mn2_2 Mn 0.2944 0.6493 0.50000 1
Mn2_3 Mn 0.0444 0.8507 0.50000 1
Mn2_4 Mn 0.4556 0.1493 0.50000 1
O1_1 O 0.00000 0.00000 0.27410 1
O1_2 O 0.75000 0.50000 0.72590 1
O2_1 O 0.08235 0.44520 0.00000 1
O2_2 O 0.66765 -0.05480 0.00000 1
O2_3 O -0.08235 0.55480 0.00000 1
O2_4 O 0.83235 0.05480 0.00000 1
O3_1 O 0.07685 0.43540 0.50000 1
O3_2 O 0.67315 -0.06460 0.50000 1
O3_3 O -0.07685 0.56460 0.50000 1
O3_4 O 0.82685 0.06460 0.50000 1
O4_1 O 0.19755 0.20820 0.24140 1
O4_2 O 0.55245 0.70820 0.75860 1
O4_3 O 0.80245 0.79180 0.24140 1
O4_4 O -0.05245 0.29180 0.75860 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
_atom_site_moment.spherical_azimuthal
_atom_site_moment.spherical_polar
Dy1_1  3.157 -6.77 0.0 Mx,My,0 7.47(3) 295(1) 90
Dy1_2 -3.157  6.77 0.0 Mx,My,0 7.47(3) 115(1) 90
Dy1_3  3.157 -6.77 0.0 Mx,My,0 7.47(3) 295(1) 90
Dy1_4  3.157 -6.77 0.0 Mx,My,0 7.47(3) 295(1) 90
Mn1_1 -0.55 -1.798 0.0 Mx,My,Mz 1.88(5) 253(5) 90
Mn1_2 -0.795 1.704 0.0 Mx,My,Mz 1.88(5) 115(1) 90
Mn2_1 -0.769  2.869 0.0 Mx,My,0 2.97(11) 105(3) 90
Mn2_2  0.769 -2.869 0.0 Mx,My,0 2.97(11) 285(3) 90
Mn2_3  2.754 -1.113 0.0 Mx,My,0 2.97(11) -22(4) 90
Mn2_4  2.754 -1.113 0.0 Mx,My,0 2.97(11) -22(4) 90

