#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:09:50
# Database entry: 1.58 La2O2Fe2OSe2
# Cif-like file for the case 1.58


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                    'La2 O2 Fe2 O Se2'
_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            214433
_citation_year                  2010
_citation_DOI                   10.1103/physrevb.81.214433

loop_
_citation_author_name
"D.G. Free"
"J.S.O. Evans"





_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     90
_experiment_temperature     12

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mN2+ 4 1 . primary ? ?
mN1- 4 1 . primary ? ?

_exptl_crystal_magnetic_properties_details
;
NPD
;

_active_magnetic_irreps_details
;
1k magnetic structure
two primary irreps active
Polar on the plane xz of the tetragonal setting
Magnetic ordering breaks inversion symmetry
moments of the two independent Fe sites have been made equal in the model
;

_parent_space_group.name_H-M_alt  'I  4/m  m  m'
_parent_space_group.IT_number                       139
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

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


_space_group_magn.number_BNS  9.40
_space_group_magn.name_BNS  "C_c  c"
_space_group_magn.point_group_name  "m1'"
_space_group_magn.point_group_number  "4.2.10"
_cell_length_a                 8.15150
_cell_length_b                 4.07570
_cell_length_c                 37.07440
_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,-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+1/4,y+1/2,z+3/4,+1
3 x+1/2,y,z+1/2,+1
4 x+3/4,y+1/2,z+1/4,+1
5 x+1/2,y,z,-1
6 x+3/4,y+1/2,z+3/4,-1
7 x,y,z+1/2,-1
8 x+1/4,y+1/2,z+1/4,-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_1 Fe2+ 0.00000 0.50000 0.00000 1
Fe1_2 Fe2+ 0.25000 0.00000 0.00000 1
O1_1 O 0.00000 0.50000 0.12500 1
O1_2 O 0.25000 0.00000 0.12500 1
O2 O 0.00000 0.00000 0.25000 1
La1_1 La 0.00000 0.00000 0.34203 1
La1_2 La 0.00000 0.00000 0.65797 1
Se1_1 Se 0.00000 0.00000 0.04809 1
Se1_2 Se 0.00000 0.00000 0.95191 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_1 2.83(3) 0.0 0.0 mx,0,mz
Fe1_2 2.83(3) 0.0 0.0 mx,0,mz

