#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/30/2017 16:46:40
# Database entry: 1.1.39 Ca3Co2O6
# Cif-like file for the case 1.1.39


data_5yOhtAoR
_audit_creation_date            2017-11-30
_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                    'Ca3 Co2 O6'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Phys."
_citation_journal_volume        101
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            097207
_citation_year                  2008
_citation_DOI                   10.1103/PhysRevLett.101.097207

loop_
_citation_author_name
"S. Agrestini"
"L.C. Chapon"
"A. Daoud-Aladine"
"J. Schefer"
"A. Gukasov"
"C. Mazzoli"
"M.R. Lees"
"O.A. Petrenko"




_atomic_positions_source_database_code_ICSD   153193
_atomic_positions_source_other               .

_transition_temperature     25
_experiment_temperature     20

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mLD1 2 1 . primary 1 .

_exptl_crystal_magnetic_properties_details
;
NPD
Co1 has null spin
;

_active_magnetic_irreps_details
;
1k incommensurate magnetic structure
k-maximal superspace magnetic symmetry
2-dim irrep active
;

_parent_space_group.name_H-M_alt              'R -3c'
_parent_space_group.IT_number             167
_parent_space_group.transform_Pp_abc    'a,b,c;0,0,0'

_cell_modulation_dimension               1

loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0.000000 0.000000 1.020000


_parent_space_group.child_transform_Pp_abc  'a,b,c;0,0,0'

_space_group.magn_ssg_name  "R-3c1'(00\g)00s"
_space_group.magn_point_group_name  "-3m1'"
_space_group.magn_point_group_number  "20.2.72"
_cell_length_a                 9.0729(3)
_cell_length_b                 9.0729(3)
_cell_length_c                 10.3759(2)
_cell_angle_alpha              90
_cell_angle_beta               90
_cell_angle_gamma              120

loop_
_space_group_symop_magn_ssg_operation.id
_space_group_symop_magn_ssg_operation.algebraic
1 x1,x2,x3,x4,+1
2 -x2,x1-x2,x3,x4,+1
3 -x1+x2,-x1,x3,x4,+1
4 x2,x1,-x3+1/2,-x4,+1
5 x1-x2,-x2,-x3+1/2,-x4,+1
6 -x1,-x1+x2,-x3+1/2,-x4,+1
7 -x1,-x2,-x3,-x4,+1
8 x2,-x1+x2,-x3,-x4,+1
9 x1-x2,x1,-x3,-x4,+1
10 -x2,-x1,x3+1/2,x4,+1
11 -x1+x2,x2,x3+1/2,x4,+1
12 x1,x1-x2,x3+1/2,x4,+1

loop_
_space_group_symop_magn_ssg_centering.id
_space_group_symop_magn_ssg_centering.algebraic
1 x1,x2,x3,x4,+1
2 x1+2/3,x2+1/3,x3+1/3,x4,+1
3 x1+1/3,x2+2/3,x3+2/3,x4,+1
4 x1,x2,x3,x4+1/2,-1
5 x1+2/3,x2+1/3,x3+1/3,x4+1/2,-1
6 x1+1/3,x2+2/3,x3+2/3,x4+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
Ca1 Ca 0.36940(10) 0 0.25 1
Co1 Co 0 0 0 1
Co2 Co 0 0 0.25 1
O1 O 0.1768(3) 0.0246(4) 0.1138(3) 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 0 0 0,0,0
Co2 0 0 0 0,0,0

loop_
_atom_site_Fourier_wave_vector.seq_id
_atom_site_Fourier_wave_vector.q1_coeff
1 1

loop_
_atom_site_moment_Fourier.atom_site_label
_atom_site_moment_Fourier.axis
_atom_site_moment_Fourier.wave_vector_seq_id
_atom_site_moment_Fourier_param.cos
_atom_site_moment_Fourier_param.sin
_atom_site_moment_Fourier_param.cos_symmform
_atom_site_moment_Fourier_param.sin_symmform
Co1 x 1 0 0 0 0
Co1 y 1 0 0 0 0
Co1 z 1 0 0 mzc1 0
Co2 x 1 0 0 0 0
Co2 y 1 0 0 0 0
Co2 z 1 0 5.0(1) 0 mzs1


