#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/27/2022

data_5yOhtAoR
_audit_creation_date            2022-11-27
_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                    "Pb2 Fe1 Mo1 O6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "J. Mater. Chem. C"
_citation_journal_volume        4?
_citation_page_first            .
_citation_page_last             .
_citation_article_id            1533
_citation_year                  2016
_citation_DOI                   10.1039/c5tc03529e

loop_
_citation_author_name
"F. Mezzadri"
"D. Delmonte"
"F. Orlandi"
"C. Pernechele"
"G. Calestani"
"M. Solzi"
"M. Lantieri"
"G. Spina"
"R. Cabassi"
"F. Bolzoni"
"M. Fittipaldi"
"M. Merlini"
"A. Migliori"
"P. Manuel"
"E. Gilioli"

_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     270
_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 .

_exptl_crystal_magnetic_properties_details
;
NPD
The global orientation of the moments is undetermined. The direction along z, corresponding to a higher symmetry is chosen arbitrarily.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
3-dim irrep along a special direction
;

_parent_space_group.name_H-M_alt  'F m -3 m'
_parent_space_group.IT_number                       225
_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,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '1/2a+1/2b,1/2a-1/2b,-c;0,0,0'

_space_group_magn.number_BNS  139.537
_space_group_magn.name_BNS  "I 4/m m' m'"
_space_group_magn.point_group_name  "4/mm'm'"
_space_group_magn.point_group_number  "15.6.58"
_cell_length_a                 7.95579(3)
_cell_length_b                 7.95579(3)
_cell_length_c                 7.95579(3)
_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,z,+1 
3 -y,x,z,+1 
4 -x,-y,z,+1 
5 -x,-y,-z,+1 
6 -y,x,-z,+1 
7 y,-x,-z,+1 
8 x,y,-z,+1 
9 y,x,-z,-1 
10 -y,-x,-z,-1 
11 x,-y,-z,-1 
12 -x,y,-z,-1 
13 -y,-x,z,-1 
14 y,x,z,-1 
15 -x,y,z,-1 
16 x,-y,z,-1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x,y+1/2,z+1/2,+1 
3 x+1/2,y,z+1/2,+1 
4 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
Pb1 Pb 0.22981(15) 0.22981(15) 0.22981(15) 0.25
Fe1 Fe 0.00000 0.00000 0.00000 0.780
Mo2 Mo 0.00000 0.00000 0.00000 0.220
Mo1 Mo 0.50000 0.50000 0.50000 0.780
Fe2 Fe 0.50000 0.50000 0.50000 0.220
O1_1 O 0.7458(2) 0.00000 0.00000 1.
O1_2 O 0.00000 0.00000 0.7458 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 0.0 0.0 3.06(3) 0,0,mz 3.06(3) ? ?
Mo1 0.0 0.0 -1.47 0,0,mz -1.47(4) ? ?

