#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 16/11/2020

data_5yOhtAoR
_audit_creation_date            2020-11-16
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        97
_citation_page_first            .
_citation_page_last             .
_citation_article_id            024421
_citation_year                  2018
_citation_DOI                   10.1103/PhysRevB.97.024421

loop_
_citation_author_name
"A.M. Arevalo-Lopez"
"Y. Hosaka"
"H. Guo"
"F.D. Romero"
"T. Saito"
"J.P. Attfield"
"Y. Shimakawa"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature  230
_experiment_temperature  210

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mSM1  2  1  special  primary  9  .
mSM3  2  1  special  primary  9  .
mGM1+ 1  1    .      secondary 6  no
mGM2- 1  1    .      secondary 3  no


_exptl_crystal_magnetic_properties_details
;
NPD
The structure here, which reproduces the model given the mCIF file accompanying the original article, has Fe sites with two different moment magnitudes. This is in contradiction with the text in the article, where the model is described as a cycloidal spin wave with a constant moment modulus for all Fe2 sites.
The structure is described in the standard setting of the MSG, as it is in the mCIF file of the article. This setting differs however of the one used in the figures of the article. The two unit cells are related by a transformation that includes an origin shift: b,-3a,c;-1/4,1/4,0.
Another magnetic phase, with Fe1 also magnetically ordered, is reported below 190K, but the information is incomplete and the positions of non-magnetic atoms is unknown.
;

_active_magnetic_irreps_details
;
1k magnetic structure
Two 2-dim full (k and -k) irreps along special directions as primary
Possible secondary k=0 modes (third harmonic) not detected.
;

_parent_space_group.name_H-M_alt  'P n m a'
_parent_space_group.IT_number                       62
_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  'b,-3a,c;-1/4,1/4,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,0'



_space_group_magn.number_BNS  31.123
_space_group_magn.name_BNS  "P m n 2_1"
_cell_length_a             22.98300
_cell_length_b             16.26300
_cell_length_c             5.41900
_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+1/2,+1
3 -x,y,z,+1
4 x+1/2,-y,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
Fe1_1 Fe  0.75000  0.75000  0.00000  1.00000
Fe1_2 Fe  0.75000  0.41667  0.00000  1.00000
Fe1_3 Fe  0.75000  0.08334  0.00000  1.00000
Fe2_1 Fe -0.08711 0.74868  -0.01147 1.00000
Fe2_2 Fe -0.08711 0.41535  -0.01147 1.00000
Fe2_3 Fe -0.08711 0.08201  -0.01147 1.00000
Fe2_4 Fe  0.08711  -0.08465 0.51147  1.00000
Fe2_5 Fe  0.08711  0.58201  0.51147  1.00000
Fe2_6 Fe  0.08711  0.24868  0.51147  1.00000
La1_1 La 0.00000 0.60000 0.01800 0.77
La1_2 La  0.00000 0.93333 0.01800 0.77
La1_3 La  0.00000 0.76667 0.48200 0.77
La1_4 La  0.00000 0.43333 0.48200 0.77
La1_5 La  0.00000 0.26667 0.01800 0.77
La1_6 La  0.00000 0.10000 0.48200 0.77
Ca1_1 Ca 0.00000 0.60000 0.01800 0.23
Ca1_2 Ca  0.00000 0.93333 0.01800 0.23
Ca1_3 Ca  0.00000 0.76667 0.48200 0.23
Ca1_4 Ca  0.00000 0.43333 0.48200 0.23
Ca1_5 Ca  0.00000 0.26667 0.01800 0.23
Ca1_6 Ca  0.00000 0.10000 0.48200 0.23
La2_1 La 0.83200 0.59367 0.99300 0.12
La2_2 La  0.66800 0.07300 0.49300 0.12
La2_3 La  0.33200 0.23967 0.00700 0.12
La2_4 La  0.16800 0.42700 0.50700 0.12
La2_5 La  0.83200 0.26033 0.99300 0.12
La2_6 La  0.33200 0.90633 0.00700 0.12
Ca2_1 Ca 0.83200 0.59367 0.99300 0.88
Ca2_2 Ca  0.66800 0.07300 0.49300 0.88
Ca2_3 Ca  0.33200 0.23967 0.00700 0.88
Ca2_4 Ca  0.16800 0.42700 0.50700 0.88
Ca2_5 Ca  0.83200 0.26033 0.99300 0.88
Ca2_6 Ca  0.33200 0.90633 0.00700 0.88
O1_1 O 0.83100 0.74370 0.92990 1.
O1_2 O  0.66900 0.92297 0.42990 1.
O1_3 O  0.33100 0.08963 0.07010 1.
O1_4 O  0.16900 0.57703 0.57010 1.
O1_5 O  0.83100 0.41037 0.92990 1.
O1_6 O  0.33100 0.75630 0.07010 1.
O2_1 O 0.00000 0.75020 0.06140 1.
O2_2 O  0.00000 0.08353 0.06140 1
O2_3 O  0.00000 0.91687 0.43860 1.
O2_4 O  0.00000 0.58353 0.43860 1.
O2_5 O  0.00000 0.41687 0.06140 1.
O2_6 O  0.00000 0.25020 0.43860 1.
O3_1 O 0.76323 0.84367 0.21140 1.
O3_2 O  0.73677 0.82300 0.71140 1.
O3_3 O  0.26323 0.98967 0.78860 1.
O3_4 O  0.23677 0.67700 0.28860 1.
O3_5 O  0.76323 0.51033 0.21140 1.
O3_6 O  0.26323 0.65633 0.78860 1.
O4_1 O 0.90770 0.83983 0.22950 1.
O4_2 O  0.59230 0.82683 0.72950 1.
O4_3 O  0.40770 0.99350 0.77050 1.
O4_4 O  0.09230 0.67317 0.27050 1.
O4_5 O  0.90770 0.50650 0.22950 1.
O4_6 O  0.40770 0.66017 0.77050 1.
O5_1 O 0.92809 0.82430 0.71880 1.
O5_2 O  0.57191 0.84237 0.21880 1.
O5_3 O  0.42809 0.00903 0.28120 1.
O5_4 O  0.07191 0.65763 0.78120 1.
O5_5 O  0.92809 0.49097 0.71880 1.
O5_6 O  0.42809 0.67570 0.28120 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
Fe1_1 0.00000 0.00000  0.00000  mx,my,mz  0.0
Fe1_2 0.00000 0.00000  0.00000  mx,my,mz  0.0
Fe1_3 0.00000 0.00000  0.00000  mx,my,mz  0.0
Fe2_1 0.00000 -2.14787 0.00003  mx,my,mz  2.15
Fe2_2 0.00000 1.07395  1.47519  mx,my,mz  1.82
Fe2_3 0.00000 1.07387  -1.47521 mx,my,mz  1.82
Fe2_4 0.00000 -1.07397 -1.47521 mx,my,mz  1.82
Fe2_5 0.00000 -1.07393 1.47525  mx,my,mz  1.82
Fe2_6 0.00000 2.14790  -0.00003 mx,my,mz  2.15

