#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 10/21/2021

data_5yOhtAoR
_audit_creation_date            2021-10-21
_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                    "Ca2 Y Zr2 Fe3 O12"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Inorg. Chem."
_citation_journal_volume        60
_citation_page_first            8500
_citation_page_last             8506
_citation_article_id            .
_citation_year                  2021
_citation_DOI                   10.1021/acs.inorgchem.1c00113

loop_
_citation_author_name
"J. Milam-Guerrero"
"M. Zheng" 
"N. R. Spence"
"M. Falsaperna"
"S. Calder"
"S. Lapidus"
"P. J. Saines"
"B. C. Melot"

_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     18
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM4- 3 3 special primary 2 .
mGM2- 1 1 . secondary 1 yes

_exptl_crystal_magnetic_properties_details
;
NPD
The model includes a structural distortion, which reduces the effective space group symmetry to R-3c, in accordance with the MSG of the structure.
The structure was modelled using the irreps of the space group R-3c, although the parent space group in the paramagnetic phase is Ia-3d.
The atomic positions of Ca, Y and Zr are no specified in the original reference. Here they are given positions analogous to other similar compounds.
The moment magnitude is here slightly corrected to be fully consistent with the reported moment components.
;

_active_magnetic_irreps_details
;
1k magnetic structure
3-dim irrep along a special direction as primary irrep
1-dim irrep present as secondary irrep
In the original reference, using R-3c as parent, the spin arrangement is described with single irrep. But when considering the actual cubic parent symmetry, the model includes a small component of a secondary irrep, which is compatible with the MSG of the structure.
;

_parent_space_group.name_H-M_alt  'I a -3 d'
_parent_space_group.IT_number                       230
_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  'a-c,-a+b,1/2a+1/2b+1/2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,0'

_space_group_magn.number_BNS  167.105
_space_group_magn.name_BNS  "R -3' c"
_space_group_magn.point_group_name  "-3'm"
_space_group_magn.point_group_number  "20.3.73"
_cell_length_a                 17.894(1)
_cell_length_b                 17.894(1)
_cell_length_c                 10.978(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,y,z+1/2,+1 
5 -y,-x,z+1/2,+1 
6 x,x-y,z+1/2,+1 
7 x-y,-y,-z+1/2,-1 
8 y,x,-z+1/2,-1 
9 -x,-x+y,-z+1/2,-1 
10 -x,-y,-z,-1 
11 y,-x+y,-z,-1 
12 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 

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 0.12500 0.00000 0.25000 0.66667
Ca1_2 Ca 0.62500 0.00000 0.25000 0.66667
Y1_1 Y 0.12500 0.00000 0.25000 0.33333
Y1_2 Y 0.62500 0.00000 0.25000 0.33333
Fe1 Fe 0.16667 0.70833 0.08333 1.
Zr1_1 Zr 0.00000 0.00000 0.00000 1.
Zr1_2 Zr 0.50000 0.00000 0.00000 1.
O1_1 O 0.084(2) 0.091(2) 0.122(1) 1.
O1_2 O 0.119(2) 0.260(2) 0.175(2) 1.
O1_3 O 0.61(2) 0.702(3) 0.282(3) 1.
O1_4 O 0.505(2) 0.608(2) 0.080(3) 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
Fe1 -0.1(3) 3.2(1) 0.6(1) mx,my,mz 3.28 ? ?

