#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 08/04/2024

data_5yOhtAoR
_audit_creation_date            2024-08-04
_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                    "Cr2 Mo1 O6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        92
_citation_page_first            .
_citation_page_last             .
_citation_article_id            094419
_citation_year                  2015
_citation_DOI                   10.1103/PhysRevB.92.094419

loop_
_citation_author_name
"M. Zhu"
"D. Do"
"C. R. Dela Cruz"
"Z. Dun"
"J.-G. Cheng"
"H. Goto"
"Y. Uwatoko"
"T. Zou"
"H. D. Zhou"
"S. D. Mahanti"
"X. Ke"

_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     93
_experiment_temperature     4

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM5- 2 2 special primary 2 .

_exptl_crystal_magnetic_properties_details
;
NPD
Spins direction on the basal remain undetermined. A direction of maximal symmetry has been chosen arbitrarily. Cm'mm (a+b,-a+b,c;0,0,0) and P2_1/m (a,c,-b;0,0,0) are alternative MSGs depending on the direction taken by the spins.
;

_active_magnetic_irreps_details
;
1k 
k-maximal magnetic symmetry
2-dim irrep along a special direction
Linear magnetoelectric effect is symmetry allowed
;

_parent_space_group.name_H-M_alt  'P 4_2/m n m'
_parent_space_group.IT_number                       136
_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  'b,-a,c;1/2,1/2,1/2'


_space_group_magn.number_BNS  58.395
_space_group_magn.name_BNS  "P n' n m"
_space_group_magn.point_group_name  "m'mm"
_space_group_magn.point_group_number  "8.3.26"
_cell_length_a                 4.58717(9)
_cell_length_b                 4.58717(9)
_cell_length_c                 8.8114(2)
_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+1/2,+1 
3 -x+1/2,y+1/2,z+1/2,+1 
4 x,y,-z,+1 
5 x+1/2,-y+1/2,-z+1/2,-1 
6 -x,-y,z,-1 
7 -x,-y,-z,-1 
8 x+1/2,-y+1/2,z+1/2,-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
O1 O 0.29700 0.29700 0.32200 1
O2 O 0.30700 0.30700 0.00000 1
Cr1 Cr 0.00000 0.00000 0.333 1
Mo1 Mo 0.00000 0.00000 0.00000 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
Cr1 0.0 2.47 0.0 mx,my,0 2.47 ? ?

