#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 05/05/2020

data_5yOhtAoR
_audit_creation_date            2020-05-05
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "J. Mater. Chem."
_citation_journal_volume        2005
_citation_page_first            3093
_citation_page_last             3103
_citation_article_id            ?
_citation_year                  ?
_citation_DOI                   10.1039/B505617A

loop_
_citation_author_name
"A.L. Hector"
"C.S. Knee"
"A.I. MacDonald"
"D.J. Price"
"M.T. Weller"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature  373
_experiment_temperature  2.4

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mX3+  2  1  special-2  primary   1  .

_exptl_crystal_magnetic_properties_details
;
NPD
A possible collinear model (single k) which could equally fit the data is also mentioned
;

_active_magnetic_irreps_details
;
2k magnetic structure
k-maximal magnetic symmetry
2-dim irrep involving the two k-vectors of the star as primary
The original reference only mentions one propagation vector, but the sructure is multi-k
The symmetry group assigned in the original reference is incorrect. The correct MSG is here used to describe and produce the reported structure.
See #0.376 for a rather different structure proposed for this phase
;

_parent_space_group.name_H-M_alt  'I 4/m m m'
_parent_space_group.IT_number                       139
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

_parent_space_group.child_transform_Pp_abc  'a+b,-a+b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;1/2,0,0'



_space_group_magn.number_BNS  138.529
_space_group_magn.name_BNS  "P_C 4_2/n c m"
_cell_length_a             5.47213(5)
_cell_length_b             5.47213
_cell_length_c             12.25460(20)
_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 -y,x+1/2,z+1/2,+1
3 y+1/2,-x,z+1/2,+1
4 x+1/2,-y,-z+1/2,+1
5 -x,y+1/2,-z+1/2,+1
6 -x+1/2,-y+1/2,z,+1
7 y,x,-z,+1
8 -y+1/2,-x+1/2,-z,+1
9 -x,-y,-z,+1
10 y,-x+1/2,-z+1/2,+1
11 -y+1/2,x,-z+1/2,+1
12 -x+1/2,y,z+1/2,+1
13 x,-y+1/2,z+1/2,+1
14 x+1/2,y+1/2,-z,+1
15 -y,-x,z,+1
16 y+1/2,x+1/2,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+1/2,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
Ca1 Ca 0.00000 0.00000 0.35568(14) 0.5
La1 La 0.00000 0.00000 00.35568 0.5
Fe1 Fe 0.00000 0.00000 0.00000 1.
O1 O 0.00000 0.00000 0.17259(23) 1.
O2_1 O 0.25000 0.25000 0.00000 1.
O2_2 O 0.25000 0.75000 0.00000 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
Fe1 3.262(15) 3.262 0.0 mx,mx,0

