#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:05:25
# Database entry: 1.4 YBa2Cu3O6+d
# Cif-like file for the case 1.4


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                    'Y Ba2 Cu3 O6 +d'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Phys. Rev. B"
_citation_journal_volume        48
_citation_page_first            13817
_citation_page_last             13825
_citation_article_id            .
_citation_year                  1993
_citation_DOI                   10.1103/physrevb.48.13817

loop_
_citation_author_name
"S. Shamoto"
"M. Sato"
"J.M. Tranquada"
"B.J. Sternlieb"
"G. Shirane"





_atomic_positions_source_database_code_ICSD   84739
_atomic_positions_source_other               .

_transition_temperature     410
_experiment_temperature     ?

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mM5- 2 2 special primary . .

_exptl_crystal_magnetic_properties_details
;
NSD
only Cu atoms considered
arbitrary scale of Cu2 moment
Cu1 moment is symmetry-forced to be zero
high temperature magnetic phase
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (from 6 possible)
2-dim small irrep
;

_parent_space_group.name_H-M_alt  'P  4/m  m  m'
_parent_space_group.IT_number                       123
_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 0]

_parent_space_group.child_transform_Pp_abc  '2a,2b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;1/4,0,0'


_space_group_magn.number_BNS  65.489
_space_group_magn.name_BNS  "C_a  m  m  m"
_space_group_magn.point_group_name  "mmm1'"
_space_group_magn.point_group_number  "8.2.25"
_cell_length_a                 7.7200
_cell_length_b                 7.7200
_cell_length_c                 11.8440
_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,-y,-z,+1
3 -x+1/2,y,-z,+1
4 -x+1/2,-y,z,+1
5 -x+1/2,-y,-z,+1
6 -x+1/2,y,z,+1
7 x,-y,z,+1
8 x,y,-z,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/2,y+1/2,z,+1
3 x+1/2,y,z,-1
4 x,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
Cu1 Cu 0 0 0 1
Cu2 Cu 0 0 0.36103 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
Cu1 0 0 0 0,0,0
Cu2 0.0 1. 0.0 0,my,0

