#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 16/09/2019


data_5yOhtAoR
_audit_creation_date            2019-09-16
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "J. Phys. Chem. C"
_citation_journal_volume        123
_citation_page_first            18551
_citation_page_last             18559
_citation_article_id            ?
_citation_year                  2019
_citation_DOI                   10.1021/acs.jpcc.9b04368

loop_
_citation_author_name
"M. Viswanathan"
"S.G. Bhat"
"A.K. Bera"
"J. Rodriguez-Carvajal"




_atomic_positions_source_database_code_ICSD  248002
_atomic_positions_source_other               .

_transition_temperature  8.73
_experiment_temperature  1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM2+  1  1  .  primary  2  .

_exptl_crystal_magnetic_properties_details
;
NPD
The investigated material was fully deuterated
The report does not include the positional structure
Positional structure used here is of a room temperature non-deuterated compound retrieved from the icsd.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (8-possible)
one primary irrep (1-dim)
weak FM expected along c
;

_parent_space_group.name_H-M_alt  'P n n a'
_parent_space_group.IT_number                       52
_parent_space_group.transform_Pp_abc  'a,b,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  52.310
_space_group_magn.name_BNS  "P n' n' a"
_cell_length_a             8.52110
_cell_length_b             11.97790
_cell_length_c             9.05930
_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
3 -x,-y,-z,+1
4 x+1/2,y,-z,+1
5 x,-y+1/2,-z+1/2,-1
6 -x+1/2,y+1/2,-z+1/2,-1
7 -x,y+1/2,z+1/2,-1
8 x+1/2,-y+1/2,z+1/2,-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 Mn 0.25192 0.25000 0.25000 1.
O1 O 0.25685 0.40746 0.37153 1.
O2 O 0.40434 0.17949 0.41632 1.
O3 O 0.55742 0.19135 0.61227 1.
C1 C 0.25000 0.00000 0.18920 1.
H1 H 0.25000 0.00000 0.29180 1.
C2 C 0.51980 0.21654 0.48493 1.
H2 H 0.58330 0.26770 0.43590 1.
C3 C 0.25000 0.00000 0.74000 1.
N1 N 0.33610 0.42720 0.68777 1.
H3 H 0.33630 0.42710 0.59280 1.
H4 H 0.39230 0.37970 0.73540 1.
N2 N 0.25000 0.00000 0.59400 1.
H5 H 0.19370 0.54760 0.95340 0.5
H6 H 0.30630 0.45240 0.95340 0.5

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Mn1 0.00000 5.04(3) 0.00000 0,my,mz

