#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 05/10/2020

data_5yOhtAoR
_audit_creation_date            2020-10-05
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "J. Mater. Chem. C"
_citation_journal_volume        6
_citation_page_first            4541
_citation_page_last             4548
_citation_article_id            ?
_citation_year                  2018
_citation_DOI                   10.1039/c7tc05187e

loop_
_citation_author_name
"L.J.V. Stimpson"
"E.E. Rodriguez"
"C.M. Brown"
"G.B.G. Stenning"
"M. Jura"
"D.C. Arnold"



_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature  58
_experiment_temperature  4

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mV1+ 2  1  .  primary  1  .


_exptl_crystal_magnetic_properties_details
;
NPD
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (2 possible)
1-dim small irrep as primary
The active irrep has two symmetry related k-vectors. An alternative 2k structure for the same active irrep can possibly fit equally well the powder data.
The reference states that the spins of the two Mn sites are ordered according to two different irreps. However, the structure that is reported with MSG P_s-1, and reproduced here, involves the same irrep for the two Mn sites. Only one irrep is active, The presence of spin arrangements according to the two irreps would in fact break the space inversion symmetry of the system.
;

_parent_space_group.name_H-M_alt  'C 2/m'
_parent_space_group.IT_number                       12
_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 0]

_parent_space_group.child_transform_Pp_abc  '2a,2b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'c,-1/4a+1/4b,-1/2a-1/2b;0,0,0'



_space_group_magn.number_BNS  2.7
_space_group_magn.name_BNS  "P_S -1"
_cell_length_a             22.0154
_cell_length_b             11.6804
_cell_length_c             4.937
_cell_angle_alpha          90.00
_cell_angle_beta           109.738
_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

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/4,y+3/4,z,+1
3 x+1/2,y+1/2,z,+1
4 x+3/4,y+1/4,z,+1
5 x+3/4,y+3/4,z,-1
6 x,y+1/2,z,-1
7 x+1/4,y+1/4,z,-1
8 x+1/2,y,z,-1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca1 Ca 0.36230 0.00000 0.66350
Mn1 Mn 0.00000 0.00000 0.50000
Mn2 Mn 0.00000 0.13100 0.00000
O1_1 O 0.05060 0.11110 0.39350
O1_2 O  0.94940 0.11110 0.60650
O2 O 0.04770 0.00000 0.89980
O3 O 0.30165 0.00000 0.96090

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
_atom_site_moment.magnitude
Mn1 2.5(2) 0.00000 0.00000 mx,my,mz  2.5(2)
Mn2 -2.1(2) 0.00000 -0.57(5) mx,my,mz 2.0(2)

