#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 12/06/2023

data_5yOhtAoR
_audit_creation_date            2023-12-06
_audit_creation_method          "Bilbao Crystallographic Server"

_chemical_name_systematic
;
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    "Ca1 Co3 V4 O12"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Inorg. Chem."
_citation_journal_volume        56
_citation_page_first            6251
_citation_page_last             6263
_citation_article_id            .
_citation_year                  2017
_citation_DOI                   10.1021/acs.inorgchem.7b00330

loop_
_citation_author_name
"S. V. Ovsyannikov"
"E. Bykova"
"A. Pakhomova"
"D. P. Kozlenko"
"M. Bykov"
"S. E. Kichanov"
"N. V. Morozova"
"I. V. Korobeinikov"
"F. Wilhelm"
"A. Rogalev"
"A. A. Tsirlin"
"A. V. Kurnosov"
"Y. G. Zainulin"
"N. I. Kadyrova"
"A. P. Tyutyunnik"
"L. Dubrovinsky"

_temperature_position_structure         298
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  237335
_atomic_positions_source_other               .

_transition_temperature     100
_experiment_temperature     10

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mH4+ 3 3 special primary 3 .
mDT2 6 1 special primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a measurement at 298K
;

_active_magnetic_irreps_details
;
2k magnetic structure
k-maximal symmetry
Two primary irreps involved: mH4+ with k=(1,1,1) or equivalently (0,0,1) for Co1_1 to Co1_4 and mDT2 with k=(0,0,1/2) for Co1_5 and Co1_6
;

_parent_space_group.name_H-M_alt  'I m -3'
_parent_space_group.IT_number                       204
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1 1 1]
k2 [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;1/4,1/4,-1/8'

_space_group_magn.number_BNS  59.411
_space_group_magn.name_BNS  "P m' m' n'"
_space_group_magn.point_group_name  "m'm'm'"
_space_group_magn.point_group_number  "8.5.28"
_cell_length_a                 7.34290
_cell_length_b                 7.34290
_cell_length_c                 14.68570
_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+1/2,-z+3/4,+1 
3 -x+1/2,y+1/2,-z+3/4,+1 
4 -x,-y,z,+1 
5 -x+1/2,-y+1/2,-z+3/4,-1 
6 -x,y,z,-1 
7 x,-y,z,-1 
8 x+1/2,y+1/2,-z+3/4,-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 0.00000 0.00000 0.00000 1
Ca1_2 Ca 0.50000 0.50000 0.25000 1
Co1_1 Co 0.00000 0.50000 0.25000 1
Co1_2 Co 0.50000 0.00000 0.25000 1
Co1_3 Co 0.50000 0.00000 0.00000 1
Co1_4 Co 0.00000 0.50000 0.00000 1
Co1_5 Co 0.50000 0.50000 0.00000 1
Co1_6 Co 0.00000 0.00000 0.25000 1
V1_1 V 0.25000 0.25000 0.12500 1
V1_2 V 0.75000 0.25000 0.37500 1
V1_3 V 0.75000 0.25000 0.87500 1
O1_1 O 0.00000 0.70100 0.09425 1
O1_2 O 0.00000 0.70100 0.90575 1
O1_3 O 0.18850 0.00000 0.35050 1
O1_4 O 0.18850 0.00000 0.64950 1
O1_5 O 0.70100 0.18850 0.00000 1
O1_6 O 0.50000 0.20100 0.34425 1
O1_7 O 0.50000 0.20100 0.15575 1
O1_8 O 0.68850 0.50000 0.60050 1
O1_9 O 0.68850 0.50000 0.89950 1
O1_10 O 0.20100 0.68850 0.25000 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
_atom_site_moment.spherical_azimuthal
_atom_site_moment.spherical_polar
Co1_1 0.0 0.0 2.1(1) 0,0,mz 2.1(1) ? ?
Co1_2 0.0 0.0 2.1(1) 0,0,mz 2.1(1) ? ?
Co1_3 0.0 0.0 2.1(1) 0,0,mz 2.1(1) ? ?
Co1_4 0.0 0.0 2.1(1) 0,0,mz 2.1(1) ? ?
Co1_5 0.0 0.0 -3.5(1) 0,0,mz 3.5(1) ? ?
Co1_6 0.0 0.0 3.5(1). 0,0,mz 3.5(1) ? ?

