#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 25/04/2020

data_5yOhtAoR
_audit_creation_date            2020-04-25
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Inorg. Chem."
_citation_journal_volume        57
_citation_page_first            3360
_citation_page_last             3370
_citation_article_id            ?
_citation_year                  2018
_citation_DOI                   10.1021/acs.inorgchem.8b00112

loop_
_citation_author_name
"V. Cuartero"
"J. Blasco"
"G. Subias"
"J. Garcia"
"J.A. Rodriguez-Velamazan"
"C. Ritter"




_atomic_positions_source_database_code_ICSD  230097
_atomic_positions_source_other               .

_transition_temperature  150
_experiment_temperature  1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mDT1  2  1  special  primary  24  .
mGM2  1  1    .      secondary 12 no

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at room temperature
Non-standard setting Pbn2_1 of the parent space group
Choice  here of symmetry-independent atoms is not necessarily the same as in the original reference
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (4 possible)
2-dim (k,-k) irrep along a special direction as primary
1-dim k=0 secondary irrep (third harmonic) is symmetry allowed but not present
weak FM along c expected through the secondary k=0 irrep
;

_parent_space_group.name_H-M_alt  'P n a 2_1'
_parent_space_group.IT_number                       33
_parent_space_group.transform_Pp_abc  '-b,a,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/3 0 0]

_parent_space_group.child_transform_Pp_abc  '3a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '-b,a,c;0,0,0'



_space_group_magn.number_BNS  33.148
_space_group_magn.name_BNS  "P n' a' 2_1"
_cell_length_a             18.99720
_cell_length_b             11.02210
_cell_length_c             10.25240
_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,z+1/2,+1
3 x+1/2,-y+1/2,z+1/2,-1
4 -x+1/2,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
Ca1_1 Ca 0.16793 0.16950 0.62650 1.
Ca1_2 Ca  0.99873 0.66950 0.62650 1.
Ca1_3 Ca  0.33460 0.33050 0.12650 1.
Ba1_1 Ba 0.16553 0.16130 0.99930 1.
Ba1_2 Ba  0.00113 0.66130 0.99930 1.
Ba1_3 Ba  0.33220 0.33870 0.49930 1.
Co1_1 Co 0.33320 0.99660 0.55700 0.51
Co1_2 Co  0.83347 0.49660 0.55700 0.51
Co1_3 Co  0.49987 0.50340 0.05700 0.51
Fe1_1 Fe 0.33320 0.99660 0.55700 0.49
Fe1_2 Fe  0.83347 0.49660 0.55700 0.49
Fe1_3 Fe  0.49987 0.50340 0.05700 0.49
Co2_1 Co 0.33133 0.17460 0.81700 0.86
Co2_2 Co  0.83533 0.67460 0.81700 0.86
Co2_3 Co  0.49800 0.32540 0.31700 0.86
Fe2_1 Fe 0.33133 0.17460 0.81700 0.14
Fe2_2 Fe  0.83533 0.67460 0.81700 0.14
Fe2_3 Fe  0.49800 0.32540 0.31700 0.14
Co3_1 Co 0.08370 0.58570 0.31260 0.8
Co3_2 Co  0.08297 0.08570 0.31260 0.8
Co3_3 Co  0.25037 0.91430 0.81260 0.8
Fe3_1 Fe 0.08370 0.58570 0.31260 0.2
Fe3_2 Fe  0.08297 0.08570 0.31260 0.2
Fe3_3 Fe  0.25037 0.91430 0.81260 0.2
Co4_1 Co 0.24873 0.08260 0.31550 0.83
Co4_2 Co  0.91793 0.58260 0.31550 0.83
Co4_3 Co  0.41540 0.41740 0.81550 0.83
Fe4_1 Fe 0.24873 0.08260 0.31550 0.17
Fe4_2 Fe  0.91793 0.58260 0.31550 0.17
Fe4_3 Fe  0.41540 0.41740 0.81550 0.17
O1_1 O 0.08730 0.24630 0.23210 1.
O1_2 O  0.07937 0.74630 0.23210 1.
O1_3 O  0.25397 0.25370 0.73210 1.
O2_1 O 0.24510 0.75250 0.28210 1.
O2_2 O  0.92157 0.25250 0.28210 1.
O2_3 O  0.41177 0.74750 0.78210 1.
O3_1 O 0.33267 0.50600 0.76990 1.
O3_2 O  0.83400 0.00600 0.76990 1.
O3_3 O  0.49933 0.99400 0.26990 1.
O4_1 O 0.00000 0.99900 0.74720 1.
O4_2 O  0.16667 0.49900 0.74720 1.
O4_3 O  0.16667 0.50100 0.24720 1.
O5_1 O 0.08523 0.94390 0.99760 1.
O5_2 O  0.08143 0.44390 0.99760 1.
O5_3 O  0.25190 0.55610 0.49760 1.
O6_1 O 0.23953 0.40460 0.99610 1.
O6_2 O  0.92713 0.90460 0.99610 1.
O6_3 O  0.40620 0.09540 0.49610 1.
O7_1 O 0.02117 0.84600 0.49110 1.
O7_2 O  0.14550 0.34600 0.49110 1.
O7_3 O  0.18783 0.65400 0.99110 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
Co1_1 2.82(13) 0.0 -1.31(9) mx,my,mz
Co1_2 2.82 0.0 -1.31 mx,my,mz
Co1_3 0.0 0.0 2.62(17) mx,my,mz
Co2_1 -2.59(58) 0.0 1.02(45) mx,my,mz
Co2_2 -2.59 0.0 1.02 mx,my,mz
Co2_3 0.0 0.0 -2.04(90) mx,my,mz
Co3_1 2.19(57) 0.0 0.97(45) mx,my,mz
Co3_2 0.0 0.0 -1.94(90) mx,my,mz
Co3_3 -2.19 0.0 0.97 mx,my,mz
Co4_1 -2.44(17) 0.0 0.53(8) mx,my,mz
Co4_2 -2.44 0.0 0.53 mx,my,mz
Co4_3 0.0 0.0 -1.07(17) mx,my,mz

