#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 08/23/2023

data_5yOhtAoR
_audit_creation_date            2023-08-23
_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 Mn3 V4 O12"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        108
_citation_page_first            .
_citation_page_last             .
_citation_article_id            064422
_citation_year                  2023
_citation_DOI                   10.1103/PhysRevB.108.064422

loop_
_citation_author_name
"F. D. Romero"
"K. Ji"
"C. V. Colin"
"J. P. Attfield"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     54
_experiment_temperature     1.5

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

_exptl_crystal_magnetic_properties_details
;
NPD
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
3-dim irrep along a special direction
The MSG mentioned in the paper is incorrect. Here the correct one is indicated.
;

_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]

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


_space_group_magn.number_BNS  148.20
_space_group_magn.name_BNS  "R_I -3"
_space_group_magn.point_group_name  "-31'"
_space_group_magn.point_group_number  "17.2.63"
_cell_length_a                 10.425(1)
_cell_length_b                 10.425(1)
_cell_length_c                 12.864(1)
_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,-y,-z,+1 
5 y,-x+y,-z,+1 
6 x-y,x,-z,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+2/3,y+1/3,z+1/3,+1 
3 x+1/3,y+2/3,z+2/3,+1 
4 x,y,z+1/2,-1 
5 x+2/3,y+1/3,z+5/6,-1 
6 x+1/3,y+2/3,z+1/6,-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 0.00000 1
Mn1 Mn 0.50000 0.00000 0.00000 1
V1_1 V 0.50000 0.00000 0.25000 1
V1_2 V 0.00000 0.00000 0.25000 1
O1_1 O 0.966(1) 0.230(1) 0.034(1) 1
O1_2 O 0.835(1) 0.969(1) 0.164(1) 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
Mn1 4.42(1) 0.0 0.0 mx,my,mz 4.42(1) ? ?

