#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 02/09/2019


data_5yOhtAoR
_audit_creation_date            2019-09-02
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Inorg. Chem."
_citation_journal_volume        33
_citation_page_first            1255
_citation_page_last             1258
_citation_article_id            ?
_citation_year                  1994
_citation_DOI                   10.1021/ic00085a008

loop_
_citation_author_name
"A.W. Mombru"
"C. Christides"
"A. Lappas"
"K. Prassides"
"M. Pissas"
"C. Mitros"
"D. Niarchos"



_atomic_positions_source_database_code_ICSD  67978
_atomic_positions_source_other               .

_transition_temperature  446
_experiment_temperature  300

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mA5  2  2  special  primary  1  .

_exptl_crystal_magnetic_properties_details
;
NPD
Direction of the Fe spins on the basal plane is undetermined. Here, a high-symmetry crystallographic direction is arbitrarily chosen.
The measured Fe magnetic moment temperature variation is reported as typical of a continuous phase transition.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (3 possible)
2-dim irrep active
Other models have been proposed by later publications
An incommensurate magnetic phase at lower temperature has been reported in later publications
;

_parent_space_group.name_H-M_alt  'P 4 m m'
_parent_space_group.IT_number                       99
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

_parent_space_group.child_transform_Pp_abc  '2a,2b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'b,-a,c;3/4,0,0'

_space_group_magn.number_BNS  42.223
_space_group_magn.name_BNS  "F_S m m 2"
_cell_length_a             7.74140
_cell_length_b             7.74140
_cell_length_c             15.34220
_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
3 x,-y,z,+1
4 -x+1/2,y,z,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x,y+1/2,z+1/2,+1
3 x+1/2,y,z+1/2,+1
4 x+1/2,y+1/2,z,+1
5 x,y,z+1/2,-1
6 x,y+1/2,z,-1
7 x+1/2,y,z,-1
8 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
Y1 Y 0.00000 0.00000 0.24950
Ba1 Ba 0.00000 0.00000 0.00300
Fe1 Fe 0.25000 0.25000 0.35900
Cu1 Cu 0.25000 0.25000 0.13100
O1 O 0.25000 0.25000 0.47750
O2_1 O 0.25000 0.00000 0.13300
O2_2 O  0.00000 0.25000 0.13300
O3_1 O 0.25000 0.00000 0.31850
O3_2 O  0.00000 0.25000 0.31850

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 2.51(15) 0.00000 0.00000 mx,0,0
Cu1 0.00000 0.00000 0.00000 mx,0,0

