#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:09:45
# Database entry: 1.56 Gd2Ti2O7
# Cif-like file for the case 1.56


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                    'Gd2 Ti2 O7'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        64,
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            140407¨
_citation_year                  2001
_citation_DOI                   10.1103/physrevb.64.140407

loop_
_citation_author_name
"J.D.M. Champion"
"A.S. Wills"
"T. Fennell"
"S.T. Bramwell"
"J.S. Gardner"
"M.A. Green"





_atomic_positions_source_database_code_ICSD   24207
_atomic_positions_source_other               .

_transition_temperature     0.97
_experiment_temperature     0.05

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mL2- 4 1 . primary . .

_exptl_crystal_magnetic_properties_details
;
NPD
Structure transformed to a standard setting for the rhombohedral magnetic symmetry.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
Stewart et al. (J. Phys.: Condens. Matter 16 (2004) L321ÐL326) have later proposed a 4-k structure for the same irrep.
A second transition with the ordering of the remaining disordered Gd is reported in this second article.
;

_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 [1/2 1/2 1/2]

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


_space_group_magn.number_BNS  166.102
_space_group_magn.name_BNS  "R_I  -3m"
_space_group_magn.point_group_name  "-3m1'"
_space_group_magn.point_group_number  "20.2.72"
_cell_length_a                 7.20200
_cell_length_b                 7.20200
_cell_length_c                 35.28260
_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
5 y,x,-z,+1
6 -x,-x+y,-z,+1
7 -x,-y,-z,+1
8 y,-x+y,-z,+1
9 x-y,x,-z,+1
10 -x+y,y,z,+1
11 -y,-x,z,+1
12 x,x-y,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
4 x,y,z+1/2,-1
5 x+2/3,y+1/3,z+5/6,-1
6 x+1/3,y+2/3,z+1/6,-1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd1_1 Gd 0.00000 0.00000 0.25000 1
Gd1_2 Gd 0.50000 0.00000 0.00000 1
Ti1_1 Ti 0.00000 0.00000 0.00000 1
Ti1_2 Ti 0.50000 0.00000 0.25000 1
O1 O 0.00000 0.00000 0.31250 1
O2_1 O 0.86753 0.13247 0.47062 1
O2_2 O 0.13247 0.86753 0.40438 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
Gd1_1 0.0 0.0 0.0 0,0,0
Gd1_2 6.73(5) 0.0 0.0 mx,0,0

