#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:05:22
# Database entry: 1.3 Sr2IrO4
# Cif-like file for the case 1.3


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                    'Sr2 Ir O4'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "J. Phys.: Condens. Matter"
_citation_journal_volume        24
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            496003
_citation_year                  2012
_citation_DOI                   10.1088/0953-8984/24/49/496003

loop_
_citation_author_name
"S.W. Lovesey"
"D.D. Khalyavin"
"P. Manuel"
"L.C. Chapon"
"G. Cao"
"T.F. Qi"





_atomic_positions_source_database_code_ICSD   78261
_atomic_positions_source_other               .

_transition_temperature     240
_experiment_temperature     1.6

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mM4 2 2 special primary . .

_exptl_crystal_magnetic_properties_details
;
other reference: PHYSICAL REVIEW B 87, 140406(R) (2013)
NPD
refined model with my=0, but a non-zero value is considered most probable and its upper limit is estimated to be 0.17.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (from 10)
;

_parent_space_group.name_H-M_alt  'I  4_1/a  c  d'
_parent_space_group.IT_number                       142
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1 1 1]

_parent_space_group.child_transform_Pp_abc  'a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'c,b,-a;0,0,0'


_space_group_magn.number_BNS  54.352
_space_group_magn.name_BNS  "P_I  c  c  a"
_space_group_magn.point_group_name  "mmm1'"
_space_group_magn.point_group_number  "8.2.25"
_cell_length_a                 5.4916
_cell_length_b                 5.4916
_cell_length_c                 25.7970
_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+1/2,-y,z+1/2,+1
3 -x+1/2,y,-z,+1
4 x,-y,-z+1/2,+1
5 -x,-y,-z,+1
6 x+1/2,y,-z+1/2,+1
7 x+1/2,-y,z,+1
8 -x,y,z+1/2,+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+1/2,-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 0.25 0.375 1
Sr1 Sr 0 0.25 0.5506 1
Sr1_1 Sr 0 0.75 0.8006 1
O1 O 0 0.25 0.45472 1
O1_1 O 0 0.75 0.70472 1
O2 O 0.2001 0.4501 0.125 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 -0.24(4) 0.0 0.0 mx,my,0

