#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 16:54:19
# Database entry: 0.77 Tb2Ti2O7
# Cif-like file for the case 0.77


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                    'Tb2 Ti2 O7'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        88
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            184428
_citation_year                  2013
_citation_DOI                   10.1103/PhysRevB.88.184428

loop_
_citation_author_name
"A.P. Sazonov"
"A. Gukasov"
"H.B. Cao"
"P. Bonville"
"E. Ressouche"
"C. Decorse"
"I. Mirebeau"






_atomic_positions_source_database_code_ICSD   151747
_atomic_positions_source_other               .

_transition_temperature     ?
_experiment_temperature     0.3

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
;
NSD
Phase under a magnetic field of 1T
moment components only approximate, extracted from article figures.
;

_active_magnetic_irreps_details
;
1k magnetic structure
Irreps refer to the cubic parent space group. If the symmetry is reduced to R-3m including the effect of the field, they merge into a single one.
;

_parent_space_group.name_H-M_alt  'F  d  -3m'
_parent_space_group.IT_number                       227
_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-1/2c,-1/2a+1/2b,a+b+c;0,0,0'


_space_group_magn.number_BNS  166.101
_space_group_magn.name_BNS  "R  -3m'  "
_space_group_magn.point_group_name  "-3m'"
_space_group_magn.point_group_number  "20.5.75"
_cell_length_a                 10.13320
_cell_length_b                 10.13320
_cell_length_c                 10.13320
_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 z,x,y,+1
3 y,z,x,+1
4 -x,-y,-z,+1
5 -z,-x,-y,+1
6 -y,-z,-x,+1
7 -z,-y,-x,-1
8 -x,-z,-y,-1
9 -y,-x,-z,-1
10 z,y,x,-1
11 x,z,y,-1
12 y,x,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
Tb1_1 Tb 0.50000 0.50000 0.50000 1
Tb1_2 Tb 0.25000 0.75000 0.00000 1
Ti1_1 Ti 0.00000 0.00000 0.00000 1
Ti1_2 Ti 0.75000 0.25000 0.50000 1
O1_1 O 0.32850 0.12500 0.12500 1
O1_2 O 0.42150 0.12500 0.62500 1
O2 O 0.37500 0.37500 0.37500 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
Tb1_1 3.2 3.2 3.2 mx,mx,mx
Tb1_2 1.9 1.9 -2.3 mx,mx,mz

