#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/30/2017 16:45:52
# Database entry: 1.1.20 Li2IrO3
# Cif-like file for the case 1.1.20


data_5yOhtAoR
_audit_creation_date            2017-11-30
_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                    'Li2 Ir O3'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        90
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            205116
_citation_year                  2014
_citation_DOI                   10.1103/PhysRevB.90.205116

loop_
_citation_author_name
"Biffin, A."

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     38
_experiment_temperature     ?

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mSM4 2 1 . primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD and magnetic X-ray resonant diffraction
Positional structure from a 100K measurement
beta-polymorph
;

_active_magnetic_irreps_details
;
1k magnetic structure
k maximal magnetic symmetry (4 possible)
2-dim active irrep, which implies a one to one correspondence with the MSSG, but less free parameters than in the usual representation approach, due to the inclusion of the symmetry properties for operations changing k into -k. The original reference included these additional restrictions in referring to ISODISTORT, but without mentioning the associated superspace symmetry that this program provides.
;

_parent_space_group.name_H-M_alt              'F d d d'
_parent_space_group.IT_number             70
_parent_space_group.transform_Pp_abc    'a,b,c;0,0,0'

_cell_modulation_dimension               1

loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0.5768(3) 0.000000 0.000000


_parent_space_group.child_transform_Pp_abc  'a,b,c;0,0,0'

_space_group.magn_ssg_name  "Fddd1'(\a00)0s0s"
_space_group.magn_point_group_name  "mmm1'"
_space_group.magn_point_group_number  "8.2.25"
_cell_length_a                 5.8903(2)
_cell_length_b                 8.4261(3)
_cell_length_c                 17.7924(7)
_cell_angle_alpha              90
_cell_angle_beta               90
_cell_angle_gamma              90

loop_
_space_group_symop_magn_ssg_operation.id
_space_group_symop_magn_ssg_operation.algebraic
1 x1,x2,x3,x4,+1
2 -x1+3/4,-x2+3/4,x3,-x4,+1
3 -x1+3/4,x2,-x3+3/4,-x4+1/2,+1
4 x1,-x2+3/4,-x3+3/4,x4+1/2,+1
5 -x1+1/2,-x2+1/2,-x3,-x4,+1
6 x1+1/4,x2+1/4,-x3,x4,+1
7 x1+1/4,-x2,x3+1/4,x4+1/2,+1
8 -x1+1/2,x2+3/4,x3+1/4,-x4+1/2,+1

loop_
_space_group_symop_magn_ssg_centering.id
_space_group_symop_magn_ssg_centering.algebraic
1 x1,x2,x3,x4,+1
2 x1,x2+1/2,x3+1/2,x4,+1
3 x1+1/2,x2,x3+1/2,x4,+1
4 x1+1/2,x2+1/2,x3,x4,+1
5 x1,x2,x3,x4+1/2,-1
6 x1,x2+1/2,x3+1/2,x4+1/2,-1
7 x1+1/2,x2,x3+1/2,x4+1/2,-1
8 x1+1/2,x2+1/2,x3,x4+1/2,-1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ir1 Ir 0.125 0.125 0.70845(7) 1
Li1 Li 0.125 0.125 0.04167 1
Li2 Li 0.125 0.125 0.875 1
O1 O 0.855(7) 0.125 0.125 1
O2 O 0.621(8) 0.3669 0.0384(7) 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
Ir1 0 0 0 0,0,0

loop_
_atom_site_Fourier_wave_vector.seq_id
_atom_site_Fourier_wave_vector.q1_coeff
1 1

loop_
_atom_site_moment_Fourier.atom_site_label
_atom_site_moment_Fourier.axis
_atom_site_moment_Fourier.wave_vector_seq_id
_atom_site_moment_Fourier_param.cos
_atom_site_moment_Fourier_param.sin
_atom_site_moment_Fourier_param.cos_symmform
_atom_site_moment_Fourier_param.sin_symmform
Ir1 x 1 0 0.21(1) 0 mxs1
Ir1 y 1 0 0.31(1) 0 mys1
Ir1 z 1 0.47(1) 0 mzc1 0


