#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 14/03/2021 

data_5yOhtAoR
_audit_creation_date            2021-03-14
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        84
_citation_page_first            .
_citation_page_last             .
_citation_article_id            054455
_citation_year                  2011
_citation_DOI                   10.1103/PhysRevB.84.054455

loop_
_citation_author_name
"X. Fabreges"
"I. Mirebeau"
"S. Petit"
"P. Bonville"
"A. A. Belik"

_temperature_position_structure         300
_temperature_atom_positions             .              
_temperature_non-magn_atom_positions    .

_atomic_positions_source_database_code_ICSD  185383
_atomic_positions_source_other               .

_transition_temperature  120
_experiment_temperature  1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mA2A4  2  1  general  primary  4  .

_exptl_crystal_magnetic_properties_details
;
NPD
The relative signs of the x-components of the two independent Mn sites is irrelevant as they correspond to equivalent domain-related configurations (as can be seen using the tool available here to obtain equivalent domain-related structures). Therefore, the spin arrangements denoted as Gamma2 and Gamma3 in the paper, distinguished by this relative sign, must be equivalent and undistinguishable in a NPD experiment, in contradiction with what is stated in the paper. Here the Gamma2 description is taken to coincide with the one considered in the article.
This structure is one of the two physically distinct ones, which are reported to fit equally well the data and remain undistinguishable. See #1.525 for the other possible physically unequivalent model.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (only 2 possible)
2-dim (physically irreducible) irrep along a general direction as primary
The Mn site splits into two independent sites
;

_parent_space_group.name_H-M_alt  'P 6_3 c m'
_parent_space_group.IT_number                       185
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

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



_space_group_magn.number_BNS  159.64
_space_group_magn.name_BNS  "P_c 3 1 c"
_cell_length_a             5.88370
_cell_length_b             5.88370
_cell_length_c             22.96580
_cell_angle_alpha          90.00
_cell_angle_beta           90.00
_cell_angle_gamma          120.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 -y,x-y,z,+1 
3 -x+y,-x,z,+1 
4 -x,-x+y,z+1/2,+1 
5 x-y,-y,z+1/2,+1 
6 y,x,z+1/2,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x,y,z+1/2,-1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
In1_1 In 0.00000 0.00000 0.13700
In1_2 In  0.00000 0.00000 0.38700
In2_1 In 0.33333 0.66667 0.11600
In2_2 In  0.66667 0.33333 0.36600
Mn1_1 Mn 0.34500 0.00000 0.00000
Mn1_2 Mn  0.65500 0.00000 0.25000
O1_1 O 0.30700 0.00000 0.08250
O1_2 O  0.69300 0.00000 0.33250
O2_1 O 0.64000 0.00000 0.16800
O2_2 O  0.36000 0.00000 0.41800
O3_1 O 0.00000 0.00000 0.23750
O3_2 O  0.00000 0.00000 0.48750
O4_1 O 0.33333 0.66667 0.01000
O4_2 O  0.66667 0.33333 0.26000

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 3.25 0.00000 0.00000 mx,0,mz     3.25
Mn1_2 -3.25 0.00000 0.00000 mx,0,mz    3.25

