#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 05/23/2020

data_5yOhtAoR
_audit_creation_date            2020-05-23
_audit_creation_method          "Bilbao Crystallographic Server"


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        84
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            054452
_citation_year                  2011
_citation_DOI                   10.1103/PhysRevB.84.054452

loop_
_citation_author_name
"S. Toth"
"B. Lake"
"S.A.J. Kimber"
"O. Pieper"
"M. Reehuis"
"A.T.M.N. Islam"
"O. Zaharko"
"C. Ritter"
"A.H. Hill"
"H. Ryll"
"K. Kiefer"
"D.N. Argyriou"
"A.J. Williams"




_atomic_positions_source_database_code_ICSD  6131
_atomic_positions_source_other               .

_transition_temperature     43
_experiment_temperature     6

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mDT1 2 1 . primary 6 .
mDT2 2 1 . primary 6 .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a room temperature model retrieved from ICSD
polymorph (alpha)
See also (Chapon et al., Phys. Rev B 83, 024409 (2011)) (#1.1.86) for a similar model, but with circular spirals instead of elliptical, and with opposite chirality of the spin spirals, corresponding to an equivalent inversion-related domain.
;

_active_magnetic_irreps_details
;
1k incommensurate magnetic structure
two irreps involved as primary. The two irrep modulations are superposed in quadrature
The spin modulation breaks the inversion symmetry but the resulting point group is non-polar. No magnetically induced ferroelectricity is possible.
;

_parent_space_group.name_H-M_alt  "Pmmn"
_parent_space_group.IT_number             59
_parent_space_group.transform_Pp_abc  "a,b,c;0,0,0"

_cell_modulation_dimension               1

loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0.000000 0.333(5) 0.000000


_parent_space_group.child_transform_Pp_abc  "a,b,c;0,0,0"

_space_group.magn_ssg_name  "P2_12_121'(0b0)000s"
_space_group.magn_point_group_name  "2221'"
_space_group.magn_point_group_number  6.2.18
_cell_length_a                 11.059
_cell_length_b                 5.836
_cell_length_c                 5.114
_cell_angle_alpha              90
_cell_angle_beta               90
_cell_angle_gamma              90

loop_
_space_group_symop_magn_ssg_operation.id
_space_group_symop_magn_ssg_operation.algebraic
1 x1,x2,x3,x4,+1
2 -x1+1/2,-x2+1/2,x3,-x4+1/2,+1
3 -x1,x2+1/2,-x3,x4,+1
4 x1+1/2,-x2,-x3,-x4+1/2,+1

loop_
_space_group_symop_magn_ssg_centering.id
_space_group_symop_magn_ssg_centering.algebraic
1 x1,x2,x3,x4,+1
2 x1,x2,x3,x4+1/2,-1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1 Ca 0.25 0.75 0.1481 1
Ca2 Ca 0.75 0.75 0.4648 1
Cr1 Cr -0.00780  0.25000  0.49420 1
Cr2 Cr 0 0 0 1
O1 O 0.594 0.25 0.162 1
O2 O 0.409 0.25 0.821 1
O3_1 O 0.402 0.497 0.33 1
O3_2 O -0.402 -0.497 -0.33 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
Cr1 0 0 0 0,0,0
Cr2 0 0 0 0,0,0

loop_
_atom_site_Fourier_wave_vector.seq_id
_atom_site_Fourier_wave_vector.q1_coeff
1 1

loop_
_atom_site_moment_Fourier.atom_site_label
_atom_site_moment_Fourier.axis
_atom_site_moment_Fourier.wave_vector_seq_id
_atom_site_moment_Fourier_param.cos
_atom_site_moment_Fourier_param.sin
_atom_site_moment_Fourier_param.cos_symmform
_atom_site_moment_Fourier_param.sin_symmform
Cr1 x 1 0   -2.58(3)  mxc1 mxs1
Cr1 y 1 0     0       myc1 mys1
Cr1 z 1 -1.98(4) 0    mzc1 mzs1
Cr2 x 1 2.58   0      mxc1 mxs1
Cr2 y 1 0      0      myc1 mys1
Cr2 z 1 0    -1.98    mzc1 mzs1

