#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 12/10/2020


data_5yOhtAoR
_audit_creation_date            12/10/2020
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "J. Phys. Chem. Solids"
_citation_journal_volume        32
_citation_page_first            2429
_citation_page_last             2437
_citation_article_id            ?
_citation_year                  1971
_citation_DOI                   10.1016/S0022-3697(71)80239-1

loop_
_citation_author_name
"B. Boucher"
"R. Buhl"
"M. Perrin"




_atomic_positions_source_database_code_ICSD  76088
_atomic_positions_source_other               .

_transition_temperature  33
_experiment_temperature  4.2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM5+ 2 2 special primary 4 .
mSM3  4 2 general primary 8 .
mGM3+ 1 1  .      primary? 3 .
mGM4+ 1 1  .      secondary? 2 yes
mGM2- 1 1  .      secondary? 1 yes
mGM5- 2 2 special secondary  1 no
mSM1  4 2 general secondary  6 no
mM2   2 2 general secondary  6 no
mM3   2 2 special secondary  2 no
mM4   2 2 special secondary  3 no

_exptl_crystal_magnetic_properties_details
;
NPD
Positional structure from a measurement at 300K, except for the unit cell parameters
Parent reference space group in non-standard setting (origin 1)
;

_active_magnetic_irreps_details
;
2k magnetic structure
Despite the regularity and assumed correlations between the spins, the structure has very low symmetry and it implies the presence of spin arrangements corresponding to 5 different irreps.
In order to explain the symmetry of the proposed model, at least three of the five irreps involved have to be considered as primary, corresponding to three different symmetry-breaking order parameters.
The structure is probably wrong. See #2.29 for a very different model of this phase with much higher symmetry.  This alternative structure involves only two irreps, which are in fact those with much larger weight in the present structure.
For a comparison of the two structures, an origin shift (0,-1/8,1/8) has to be taken into account.
;

_parent_space_group.name_H-M_alt  'I4_1/a m d'
_parent_space_group.IT_number                       141
_parent_space_group.transform_Pp_abc  'a,b,c;0,-1/4,1/8'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 0]
k2 [0 1/2 0]

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


_space_group_magn.number_BNS  7.26
_space_group_magn.name_BNS  "P c'"
_cell_length_a             5.756
_cell_length_b             11.512
_cell_length_c             9.439
_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,y+1/2,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 0.0000 0.0000 0.0000 1
Mn1_2 Mn 0.5000 0.7500 0.5000 1
Mn1_3 Mn 0.0000 0.2500 0.2500 1
Mn1_4 Mn 0.5000 0.5000 0.7500 1
Mn2_1 Mn 0.0000 0.8750 0.6250 1
Mn2_2 Mn 0.5000 0.3750 0.1250 1
Mn2_3 Mn 0.5000 0.1250 0.1250 1
Mn2_4 Mn 0.0000 0.6250 0.6250 1
Mn2_5 Mn 0.2500 0.2500 0.8750 1
Mn2_6 Mn 0.2500 0.7500 0.8750 1
Mn2_7 Mn 0.7500 0.0000 0.3750 1
Mn2_8 Mn 0.7500 0.5000 0.3750 1
O1_1 O 0.0000 0.1104 0.3834 1
O1_2 O 0.5000 0.6104 0.3666 1
O1_3 O 0.0000 0.1396 0.8666 1
O1_4 O 0.5000 0.6396 0.8834 1
O1_5 O 0.7792 0.2500 0.6334 1
O1_6 O 0.7208 0.7500 0.1166 1
O1_7 O 0.2208 0.0000 0.6166 1
O1_8 O 0.2792 0.5000 0.1334 1
O1_9 O 0.7208 0.2500 0.1166 1
O1_10 O 0.7792 0.7500 0.6334 1
O1_11 O 0.2792 0.0000 0.1334 1
O1_12 O 0.2208 0.5000 0.6166 1
O1_13 O 0.5000 0.3604 0.8834 1
O1_14 O 0.0000 0.8604 0.8666 1
O1_15 O 0.5000 0.8896 0.3666 1
O1_16 O 0.0000 0.3896 0.3834 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 0.0000 -4.53 -1.07 mx,my,mz 4.65
Mn1_2 0.0000 -4.53 -1.07 mx,my,mz 4.65
Mn1_3 0.0000 -4.53 1.07 mx,my,mz  4.65
Mn1_4 0.0000 -4.53 1.07 mx,my,mz  4.65
Mn2_1 0.0000 1.25 -3.32 mx,my,mz  3.55
Mn2_2 0.0000 1.25 3.32 mx,my,mz   3.55
Mn2_3 0.0000 1.25 -3.32 mx,my,mz  3.55
Mn2_4 0.0000 1.25 3.32 mx,my,mz   3.55
Mn2_5 -1.29 1.43 2.98 mx,my,mz    3.55
Mn2_6 -1.29 1.43 -2.98 mx,my,mz   3.55
Mn2_7 -1.29 1.43 2.98 mx,my,mz    3.55
Mn2_8 -1.29 1.43 -2.98 mx,my,mz   3.55


