#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 16:50:15
# Database entry: 0.46 CaBaCo4O7
# Cif-like file for the case 0.46


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                    'Ca Ba Co4 O7'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        81
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            094417
_citation_year                  2010
_citation_DOI                   10.1103/physrevb.81.094417

loop_
_citation_author_name
"V. Caignaert"
"V. Pralong"
"V. Hardy"
"C. Ritter"
"B. Raveau"






_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     70
_experiment_temperature     4

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM3 1 1 . primary . .

_exptl_crystal_magnetic_properties_details
;
NPD
non-standard setting for parent
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
irrep label is for the standard setting Pna21 of the parent group.
Structure is given in a the non-standard setting (Pb'n21') of the group 33.147
;

_parent_space_group.name_H-M_alt  'P  b  n  2_1'
_parent_space_group.IT_number                       33
_parent_space_group.transform_Pp_abc  '-b,a,c;0,0,0'

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

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


_space_group_magn.number_BNS  33.147
_space_group_magn.name_BNS  "P  n  a'  2_1'"
_space_group_magn.point_group_name  "m'm2'"
_space_group_magn.point_group_number  "7.3.22"
_cell_length_a                 6.2613
_cell_length_b                 11.0399
_cell_length_c                 10.1642
_cell_angle_alpha              90.0000
_cell_angle_beta               90.0000
_cell_angle_gamma              90.0000

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,z+1/2,-1
4 -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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1 Ca 0.00660 0.67290 0.87080 1
Ba1 Ba 0.00430 0.66510 0.50000 1
Co1 Co 0.01550 0.00000 0.93320 1
Co2 Co -0.00670 0.16880 0.69020 1
Co3 Co 0.25270 0.09550 0.19040 1
Co4 Co 0.26730 0.92090 0.68410 1
O1 O -0.01550 0.00440 0.24600 1
O2 O -0.00450 0.49140 0.22850 1
O3 O 0.78170 0.26130 0.78150 1
O4 O 0.73190 0.74180 0.21410 1
O5 O 0.94510 0.15220 0.49970 1
O6 O 0.20350 0.10970 0.00620 1
O7 O 0.26450 0.94710 0.50020 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 -1.78(16) -2.20(16) 0.0 mx,my,mz
Co2 1.01(14) 1.77(20) 0.0 mx,my,mz
Co3 0.72(22) 1.92(11) 0.0 mx,my,mz
Co4 -0.05(20) -2.44(12) 0.0 mx,my,mz

