#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 10/09/2018 01:31:57

data_5yOhtAoR
_audit_creation_date            2018-09-10
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Dalton Trans."
_citation_journal_volume        44
_citation_page_first            10661
_citation_page_last             10664
_citation_article_id            ?
_citation_year                  2015
_citation_DOI                   10.1039/c4dt03780d

loop_
_citation_author_name
"A.M. Arevalo-Lopez"
"J.P. Attfield"




_atomic_positions_source_database_code_ICSD  238797
_atomic_positions_source_other               .

_transition_temperature  220
_experiment_temperature  10

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mX3  1  1  .  primary  3  .
mX4  1  1  .  primary  4  .


_exptl_crystal_magnetic_properties_details
;
NPD
non-standard setting of the parent structure
;

_active_magnetic_irreps_details
;
two 1-dim irreps active as primary
Polar structure
;

_parent_space_group.name_H-M_alt  'I  2  m  b'
_parent_space_group.IT_number                       46
_parent_space_group.transform_Pp_abc  'c,a,b;0,0,0'

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

_parent_space_group.child_transform_Pp_abc  'a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'b+c,-a,-b;0,1/4,1/4'



_space_group_magn.number_BNS  4.12
_space_group_magn.name_BNS  "P_C  2_1"
_cell_length_a             5.42000
_cell_length_b             14.77000
_cell_length_c             5.50900
_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+1/2,-z+1/2,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/2,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
Ca1_1 Ca 0.49700 0.10740 0.01200
Ca1_2 Ca 0.49700 0.60740 0.98800
Cr1_1 Cr 0.00100 0.00000 0.00000
Cr1_2 Cr 0.00100 0.50000 0.00000
Cr2 Cr 0.99300 0.25000 0.93600
O1_1 O 0.75400 0.49190 0.74600
O1_2 O 0.75400 0.99190 0.25400
O2_1 O 0.02200 0.13980 0.03600
O2_2 O 0.02200 0.63980 0.96400
O3 O 0.16200 0.25000 0.63400

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Cr1_1 0.00000 1.08(5) -1.33(7) 0,my,mz
Cr1_2 0.00000 1.08 -1.33 0,my,mz
Cr2 0.00000 1.08 1.33 mx,my,mz

