#Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 06/08/2018 15:57:43
# Database entry: 1.99 CsCoCl3(D2O)2
# Cif-like file for the case 1.99


data_5yOhtAoR
_audit_creation_date            2018-06-08
_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 Cl3 (D2 O )2'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        6
_citation_page_first            2669
_citation_page_last             2676
_citation_article_id            .
_citation_year                  1972
_citation_DOI                   10.1103/PhysRevB.6.2669

loop_
_citation_author_name
"A.L.M. Bongaarts"
"B. van Laar"



_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               "."

_transition_temperature     3.4
_experiment_temperature     1.3

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mY2- 1 1 . primary 2 .

_exptl_crystal_magnetic_properties_details
;
NPD
;

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

_parent_space_group.name_H-M_alt  'P  c  c  a'
_parent_space_group.IT_number                       54
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 1/2 0]

_parent_space_group.child_transform_Pp_abc  'a,2b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,1/4,0'


_space_group_magn.number_BNS  56.372
_space_group_magn.name_BNS  "P_b  c  c  n"
_space_group_magn.point_group_name  "mmm1'"
_space_group_magn.point_group_number  "8.2.25"
_cell_length_a                 8.889
_cell_length_b                 14.236
_cell_length_c                 11.313
_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+1/2,-z+1/2,+1
3 -x,y+1/2,-z+1/2,+1
4 -x+1/2,-y,z,+1
5 -x,-y+1/2,-z,+1
6 -x+1/2,y,z+1/2,+1
7 x,-y,z+1/2,+1
8 x+1/2,y+1/2,-z,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x,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
Cs1 Cs 0.25000 0.00000 0.150 1
Co1 Co 0.00000 0.239 0.25000 1
Cl1 Cl 0.25000 0.25000 0.150 1
Cl2 Cl 0.087 0.115 0.391 1
O1 O 0.065 0.364 0.363 1
D1 D 0.027 0.337 0.444 1
D2 D 0.166 0.338 0.383 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 0.7(2) 0.0 2.4(2) mx,0,mz

