#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:15:11
# Database entry: 1.137 Sr2CaIrO6
# Cif-like file for the case 1.137


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


_citation_journal_abbrev        "Eur. J. Inorg. Chem."
_citation_journal_volume        ?
_citation_page_first            178
_citation_page_last             185
_citation_article_id            .
_citation_year                  2014
_citation_DOI                   10.1002/ejic.201301080

loop_
_citation_author_name
"P. Kayser"
"M.J. Martinez-Lope"
"J.A. Alonso"
"M. Retuerto"
"M. Croft"
"A. Ignatov"
"M.T. Fernandez-Diaz"




_atomic_positions_source_database_code_ICSD   190083
_atomic_positions_source_other               .

_transition_temperature     58
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mD1-D2- 2 2 general primary 6 .

_exptl_crystal_magnetic_properties_details
;
NPD
Parent structure in non-standard P121/n1 setting
The two split magnetic sites have been forced to be related in the refined model, but this is not dictated by the magnetic symmetry or the active physically irreducible irrep.
Unknown relative signs of the components of the magnetic moments have been chosen to fit with the figures in the reference.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (1 possible)
2-dim physically irreducible irrep active: only one MSG possible for any direction within the ire space.
MSG or (physically irreducible irrep) does not restrict the possible moments of the two independent magnetic sites.
;

_parent_space_group.name_H-M_alt  'P  2_1/n'
_parent_space_group.IT_number                       14
_parent_space_group.transform_Pp_abc  'a,b,a+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  '-c,-1/2a+1/2b,2a-b+2c;1/4,0,0'


_space_group_magn.number_BNS  2.7
_space_group_magn.name_BNS  "P_S  -1"
_space_group_magn.point_group_name  "-11'"
_space_group_magn.point_group_number  "2.2.4"
_cell_length_a                 11.53360
_cell_length_b                 11.63200
_cell_length_c                 8.17660
_cell_angle_alpha              90.00
_cell_angle_beta               89.72
_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

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,y+1/2,z,-1
4 x+1/2,y,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
Sr1_1 Sr 0.49660 0.01835 0.24920 1.
Sr1_2 Sr 0.75340 0.26835 0.25080 1.
Ca1_1 Ca 0.25000 0.00000 0.00000 0.95
Ca1_2 Ca 0.00000 0.25000 0.50000 0.95
Ir1_1 Ir 0.25000 0.00000 0.00000 0.05
Ir1_2 Ir 0.00000 0.25000 0.50000 0.05
Ir2_1 Ir 0.25000 0.00000 0.50000 0.95
Ir2_2 Ir 0.00000 0.25000 0.00000 0.95
Ca2_1 Ca 0.25000 0.00000 0.50000 0.05
Ca2_2 Ca 0.00000 0.25000 0.00000 0.05
O1_1 O 0.03560 0.23950 0.22990 1.
O1_2 O 0.21440 0.48950 0.27010 1.
O2_1 O 0.36550 0.15365 0.03800 1.
O2_2 O 0.88450 0.40365 0.46200 1.
O3_1 O 0.09540 0.11455 0.95890 1.
O3_2 O 0.15460 0.36455 0.54110 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
Ir2_1 0.4 0.0 -1.27 mx,my,mz
Ir2_2 -0.4 0.0 1.27 mx,my,mz

