#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:07:00
# Database entry: 1.30 BaCo2V2O8
# Cif-like file for the case 1.30


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                    'Ba Co2 V2 O8'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        87
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            054408
_citation_year                  2013
_citation_DOI                   10.1103/physrevb.87.054408

loop_
_citation_author_name
"E. Canevet"
"B. Grenier"
"M. Klanjsek"
"C. Berthier"
"M. Horvatic"
"V. Simonet"
"P. Lejay"





_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     5
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mM4 2 2 special primary . .

_exptl_crystal_magnetic_properties_details
;
NSD
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (10 possible)
;

_parent_space_group.name_H-M_alt  'I  4_1/a  c  d'
_parent_space_group.IT_number                       142
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

_parent_space_group.child_transform_Pp_abc  'a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'c,b,-a;0,0,0'


_space_group_magn.number_BNS  54.352
_space_group_magn.name_BNS  "P_I  c  c  a"
_space_group_magn.point_group_name  "mmm1'"
_space_group_magn.point_group_number  "8.2.25"
_cell_length_a                 12.40400
_cell_length_b                 12.40400
_cell_length_c                 8.37500
_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,z+1/2,+1
3 -x+1/2,y,-z,+1
4 x,-y,-z+1/2,+1
5 -x,-y,-z,+1
6 x+1/2,y,-z+1/2,+1
7 x+1/2,-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+1/2,-1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba 0.00000 0.25000 0.37500 1
V1 V 0.08000 0.00000 0.25000 1
V2 V 0.25000 0.83000 0.50000 1
Co Co 0.16897 0.41897 0.12500 1
O11 O 0.15868 0.07501 0.38171 1
O12 O 0.17499 0.90868 0.63171 1
O21 O 0.49845 0.08729 0.34872 1
O22 O 0.16271 0.24845 0.59872 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
Co 0.0 0.0 2.267(3) mx,my,mz

