#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:13:09
# Database entry: 1.114 Ca4IrO6
# Cif-like file for the case 1.114


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                    'Ca4 Ir O6'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        89
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            081104(R)
_citation_year                  2014
_citation_DOI                   10.1103/PhysRevB.89.081104

loop_
_citation_author_name
"S. Calder"
"G.-X. Cao"
"S. Okamoto"
"J.W. Kim"
"V.R. Cooper"
"Z. Gai"
"B.C. Sales"
"M.D. Lumsden"
"D. Mandrus"
"A.D. Christianson"




_atomic_positions_source_database_code_ICSD   280873
_atomic_positions_source_other               .

_transition_temperature     12
_experiment_temperature     ?

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mF1+ 3 1 . primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD and DFT calculations
spins oriented along the Ir-O bonds.
Modulus Ir spin: 0.42(10)
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
;

_parent_space_group.name_H-M_alt  'R  -3c'
_parent_space_group.IT_number                       167
_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  '1/6a-1/6b+2/3c,1/2a+1/2b,c;0,0,0'


_space_group_magn.number_BNS  13.74
_space_group_magn.name_BNS  "P_C  2/c"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 18.60600
_cell_length_b                 18.60600
_cell_length_c                 11.08640
_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,-z+1/2,+1
3 -x,-y,-z,+1
4 -y,-x,z+1/2,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/6,y+5/6,z+2/3,+1
3 x+1/3,y+2/3,z+1/3,+1
4 x+1/2,y+1/2,z,+1
5 x+2/3,y+1/3,z+2/3,+1
6 x+5/6,y+1/6,z+1/3,+1
7 x+1/3,y+1/6,z+1/3,-1
8 x+1/2,y,z,-1
9 x+2/3,y+5/6,z+2/3,-1
10 x+5/6,y+2/3,z+1/3,-1
11 x,y+1/2,z,-1
12 x+1/6,y+1/3,z+2/3,-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_1 Ca 0.31896 0.00000 0.25000 1
Ca1_2 Ca 0.68104 0.68104 0.25000 1
Ca2 Ca 0.00000 0.00000 0.25000 1
Ir1 Ir 0.00000 0.00000 0.00000 1
O1_1 O 0.42060 0.01425 0.10810 1
O1_2 O 0.98575 0.40635 0.10810 1
O1_3 O 0.59365 0.57940 0.10810 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 0.04 0.33 mx,my,mz

