#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 05/04/2020

data_5yOhtAoR
_audit_creation_date            2020-05-04
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "J. Mater. Chem. C"
_citation_journal_volume        2
_citation_page_first            9215
_citation_page_last             9223
_citation_article_id            ?
_citation_year                  2014
_citation_DOI                   10.1039/c4tc01450b

loop_
_citation_author_name
"F. Orlandi"
"L. Righi"
"C. Ritter"
"C. Pernechele"
"M. Solzi"
"R. Cabassi"
"F. Bolzoni"
"G. Calestani"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     7
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mSM2 2 1 general primary 6 .
mGM1 1 1  .      primary   2 .
mX4  1 1  .      secondary 3 no


_exptl_crystal_magnetic_properties_details
;
NPD
Between about 9K to 7K a preceding incommensurate structure is observed
Commensurate structure refined as a modulated structure using the superspace formalism under a magnetic superspace group (MSSG) with k=(0.25,0,0).
The initial phase to define the commensurate structure could not be determined, but the value t=0.125  or equivalent (special direction for the 2-dim mSM2 order parameter) is proposed as the most plausible.
The resulting commensurate structure described under a MSG can be seen in #2.38 (a shift of the origin along x is required for its description in the standard setting of its MSG).
The modulation includes a single harmonic (restricted to the y and z moment components) plus a symmetry-allowed homogeneous k=0 term of the x component.
The MSSG also allows a sine modulation of the x component which yielded negligible values in the refinement and was fixed to zero.
;

_active_magnetic_irreps_details
;
2k magnetic structure
k-maximal magnetic symmetry
two irreps with different k-vectors as primary.
Harmonic with k=(1/2,0,0) (irrep mX4) is symmetry allowed but it is not present
;

_parent_space_group.name_H-M_alt  "P m c 2_1"
_parent_space_group.IT_number                       26
_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 0.250000 0.000000 0.000000


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

_space_group.magn_ssg_name  "Pmc21(a00)0s0"
_space_group.magn_point_group_name  "mm2"
_space_group.magn_point_group_number  7.1.20
_cell_length_a                 8.01620(10)
_cell_length_b                 5.78220(10)
_cell_length_c                 11.63490(10)
_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,-x2,x3+1/2,-x4,+1
3 x1,-x2,x3+1/2,x4+1/2,+1
4 -x1,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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb1 Pb 0.7628 0.9746 0.8653 1
Pb2 Pb 0.7462 0.5477 0.5786 1
W1 W 0 0.522 0.8644 1
W2 W 0.5 0.001 0.6117 1
Mn1 Mn 0.5 0.492 0.8646 1
Mn2 Mn 0 0.998 0.1027 1
O1 O 0 0.724 0.73 1
O2 O 0 0.311 0.973 1
O3 O 0.5 0.767 0.7103 1
O4 O 0.5 0.222 0.721 1
O5 O 0 0.249 0.7442 1
O6 O 0.5 0.209 0.477 1
O7 O 0.7384 0.0361 0.5956 1
O8 O 0.5 0.294 0.9958 1
O9 O 0.7667 0.52 0.8655 1
O10 O 0 0.786 0.9568 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
Mn1 -2.31 0 0 mx,0,0
Mn2 2.31 0 0 mx,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
Mn1 x 1 0 0      0 mxs1
Mn1 y 1 -3.26 0  myc1 0
Mn1 z 1 1.57  0  mzc1 0
Mn2 x 1 0 0      0 mxs1
Mn2 y 1 5.06  0  myc1 0
Mn2 z 1 1.57  0  mzc1 0

