#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:03:56
# Database entry: 1.0.3 CsCoBr3
# Cif-like file for the case 1.0.3


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                    'Cs Co Br3'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        12
_citation_page_first            5007
_citation_page_last             5015
_citation_article_id            .
_citation_year                  1975
_citation_DOI                   10.1103/physrevb.12.5007

loop_
_citation_author_name
"W.B. Yelon"
"D.E. Cox"
"M. Eibschutz"





_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     10
_experiment_temperature     4.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mK3(k1) 2 1 . primary ? ?
mK5(k1) 4 2 special primary ? ?
mGM4+(k2) 1 1 . secondary ? ?

_exptl_crystal_magnetic_properties_details
;
polar phase
if insulator, possible magnetic induced ferroelectricity.
model assumes equal moments (3.02) that rotate around x
symmetry allows arbitrary moment direction on the xy plane for Co1_2
symmetry allows a non-zero component of the moment of Co1_1 along (1,2,0)
;

_active_magnetic_irreps_details
;
Two secondary irreps, mK6(k1) and mGM6+, are also allowed (but not present). They correspond to the symmetry-allowed moment components put to zero in the model.
;

_parent_space_group.name_H-M_alt  'P  6_3/m  m  c'
_parent_space_group.IT_number                       194
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/3 1/3 0]
k2 [0 0 0]

_parent_space_group.child_transform_Pp_abc  '3a,3b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,a/3+2b/3,c;0,0,0'


_space_group_magn.number_BNS  36.174
_space_group_magn.name_BNS  "C  m'  c  2_1'"
_space_group_magn.point_group_name  "m'm2'"
_space_group_magn.point_group_number  "7.3.22"
_cell_length_a                 22.56000
_cell_length_b                 22.56000
_cell_length_c                 6.32000
_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 x-y,-y,z+1/2,+1
3 -x,-y,z+1/2,-1
4 -x+y,y,z,-1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/3,y+2/3,z,+1
3 x+2/3,y+1/3,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
Br1_1 Br 0.05357 0.10713 0.25000 1
Br1_2 Br 0.89287 0.94643 0.25000 1
Br1_3 Br 0.05357 0.44047 0.25000 1
Br1_4 Br 0.89287 0.27977 0.25000 1
Br1_5 Br 0.05357 0.27977 0.25000 1
Cs1_1 Cs 0.11111 0.22222 0.75000 1
Cs1_2 Cs 0.22222 0.11111 0.25000 1
Co1_1 Co 0.00000 0.00000 0.00000 1
Co1_2 Co 0.00000 0.33333 0.00000 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
Co1_1 0.0 0.0 -3.02 mx,2mx,mz
Co1_2 0.51 0.0 2.98 mx,my,mz

