#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 16:57:26
# Database entry: 0.116 FeCO3
# Cif-like file for the case 0.116


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                    'Fe C O3'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Sov. Phys. JETP"
_citation_journal_volume        9
_citation_page_first            1204
_citation_page_last             ?
_citation_article_id            .
_citation_year                  1959
_citation_DOI                   ?

loop_
_citation_author_name
"Alikhanov, R.A."

_atomic_positions_source_database_code_ICSD   100678
_atomic_positions_source_other               .

_transition_temperature     38
_experiment_temperature     ?

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM1+ 1 1 . primary 1 .

_exptl_crystal_magnetic_properties_details
;
NPD
magnitude of Fe moment unknown. It has been given an arbitrary scale.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep active: equivalence with MSG assignment
The same AFM coupling between layers, but with the moments on the basal plane, give place to weak FM, due to the different symmetry (see entries 0.112, 0.113, 0.114 and 0.115)
;

_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'

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  'a,b,c;0,0,0'


_space_group_magn.number_BNS  167.103
_space_group_magn.name_BNS  "R  -3c"
_space_group_magn.point_group_name  "-3m"
_space_group_magn.point_group_number  "20.1.71"
_cell_length_a                 4.69160
_cell_length_b                 4.69160
_cell_length_c                 15.37960
_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 -y,x-y,z,+1
3 -x+y,-x,z,+1
4 x-y,-y,-z+1/2,+1
5 y,x,-z+1/2,+1
6 -x,-x+y,-z+1/2,+1
7 -x,-y,-z,+1
8 y,-x+y,-z,+1
9 x-y,x,-z,+1
10 -x+y,y,z+1/2,+1
11 -y,-x,z+1/2,+1
12 x,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+1/3,y+2/3,z+2/3,+1
3 x+2/3,y+1/3,z+1/3,+1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe1 Fe 0.00000 0.00000 0.00000 1
C1 C 0.00000 0.00000 0.25000 1
O1 O 0.27427 0.00000 0.25000 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
Fe1 0.0 0.0 1. 0,0,mz

