#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 16:54:25
# Database entry: 0.79 CaIrO3
# Cif-like file for the case 0.79


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                    'Ca Ir O3'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW LETTERS"
_citation_journal_volume        110
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            217212
_citation_year                  2013
_citation_DOI                   10.1103/PhysRevLett.110.217212

loop_
_citation_author_name
"K. Ohgushi"
"J.-i. Yamaura"
"H. Ohsumi"
"K. Sugimoto"
"S. Takeshita"
"A. Tokuda"
"H. Takagi"
"M. Takata"
"T.-h. Arima"






_atomic_positions_source_database_code_ICSD   160816
_atomic_positions_source_other               .

_transition_temperature     115
_experiment_temperature     ?

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
? ? ? ? ? ? ?

_exptl_crystal_magnetic_properties_details
;
RXRD
scale of moments is arbitrary
weak FM along b direction
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep active
;

_parent_space_group.name_H-M_alt  'C  m  c  m'
_parent_space_group.IT_number                       63
_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  'a,b,c;0,0,0'


_space_group_magn.number_BNS  63.464
_space_group_magn.name_BNS  "C  m'  c  m'  "
_space_group_magn.point_group_name  "m'm'm"
_space_group_magn.point_group_number  "8.4.27"
_cell_length_a                 3.14720
_cell_length_b                 9.86550
_cell_length_c                 7.30180
_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+1/2,+1
3 -x,-y,-z,+1
4 x,-y,z+1/2,+1
5 x,-y,-z,-1
6 -x,-y,z+1/2,-1
7 -x,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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1 Ca 0.00000 0.74920 0.25000 1
Ir1 Ir 0.00000 0.00000 0.00000 1
O1 O 0.00000 0.07790 0.25000 1
O2 O 0.00000 0.36580 0.44520 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 1. 0,my,mz

