#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:20:21
# Database entry: 3.2 UO2
# Cif-like file for the case 3.2


data_5yOhtAoR
_audit_creation_date            2017-11-19
_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                    'U O2'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "International Tables for Crystallography (2013). Vol. D, Chapter 1.5"
_citation_journal_volume        .
_citation_page_first            106
_citation_page_last             152
_citation_article_id            .
_citation_year                  2013
_citation_DOI                   ?

loop_
_citation_author_name
"Borovik-Romanov, A.S."

_atomic_positions_source_database_code_ICSD   647595
_atomic_positions_source_other               .

_transition_temperature     30.8
_experiment_temperature     ?

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mX3+ 3 1 special-2 primary 1 .

_exptl_crystal_magnetic_properties_details
;
This magnetic ordering model keeps the oxygens in fully special positions, without any degree of freedom.
There are however report of a small structural distortion for the oxygens coincident with the magnetic ordering (Faber, J., Lander, G. H. & Cooper, B. R. (1975). Phys. Rev. Lett. 35, 1770).
arbitrary scale for moment values
;

_active_magnetic_irreps_details
;
3k magnetic structure
3k-maximal magnetic symmetry
3-dim irrep active with all its k-arms
;

_parent_space_group.name_H-M_alt  'F  m  -3m'
_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 [1 0 0]
k2 [0 1 0]
k3 [0 0 1]

_parent_space_group.child_transform_Pp_abc  'a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;1/2,1/2,1/2'


_space_group_magn.number_BNS  224.113
_space_group_magn.name_BNS  "P  n  -3m'  "
_space_group_magn.point_group_name  "m-3m'"
_space_group_magn.point_group_number  "32.4.121"
_cell_length_a                 5.47000
_cell_length_b                 5.47000
_cell_length_c                 5.47000
_cell_angle_alpha              90.00000
_cell_angle_beta               90.00000
_cell_angle_gamma              90.00000

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.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
5 y,z,x,+1
6 y,-z+1/2,-x+1/2,+1
7 -y+1/2,z,-x+1/2,+1
8 -y+1/2,-z+1/2,x,+1
9 z,x,y,+1
10 z,-x+1/2,-y+1/2,+1
11 -z+1/2,x,-y+1/2,+1
12 -z+1/2,-x+1/2,y,+1
13 -x,-y,-z,+1
14 -x,y+1/2,z+1/2,+1
15 x+1/2,-y,z+1/2,+1
16 x+1/2,y+1/2,-z,+1
17 -y,-z,-x,+1
18 -y,z+1/2,x+1/2,+1
19 y+1/2,-z,x+1/2,+1
20 y+1/2,z+1/2,-x,+1
21 -z,-x,-y,+1
22 -z,x+1/2,y+1/2,+1
23 z+1/2,-x,y+1/2,+1
24 z+1/2,x+1/2,-y,+1
25 -y,-x,-z,-1
26 -y,x+1/2,z+1/2,-1
27 y+1/2,-x,z+1/2,-1
28 y+1/2,x+1/2,-z,-1
29 -x,-z,-y,-1
30 -x,z+1/2,y+1/2,-1
31 x+1/2,-z,y+1/2,-1
32 x+1/2,z+1/2,-y,-1
33 -z,-y,-x,-1
34 -z,y+1/2,x+1/2,-1
35 z+1/2,-y,x+1/2,-1
36 z+1/2,y+1/2,-x,-1
37 y,x,z,-1
38 y,-x+1/2,-z+1/2,-1
39 -y+1/2,x,-z+1/2,-1
40 -y+1/2,-x+1/2,z,-1
41 x,z,y,-1
42 x,-z+1/2,-y+1/2,-1
43 -x+1/2,z,-y+1/2,-1
44 -x+1/2,-z+1/2,y,-1
45 z,y,x,-1
46 z,-y+1/2,-x+1/2,-1
47 -z+1/2,y,-x+1/2,-1
48 -z+1/2,-y+1/2,x,-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_1 O 0.75000 1.25000 1.25000 1
O1_2 O 0.75000 0.75000 0.75000 1
U1 U 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
U1 -1. -1. -1. mx,mx,mx

