#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:20:16
# Database entry: 2.17 Pb2Mn0.6Co0.4WO6
# Cif-like file for the case 2.17


data_5yOhtAoR
_audit_creation_date            2017-11-19
_audit_creation_method          "Bilbao Crystallographic Server"

_chemical_name_systematic
;
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Pb2 Mn0 .6Co0 .4W O6'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Inorg. Chem."
_citation_journal_volume        55
_citation_page_first            4381
_citation_page_last             4390
_citation_article_id            .
_citation_year                  2016
_citation_DOI                   10.1021/acs.inorgchem.6b00117

loop_
_citation_author_name
"F. Orlandi"
"L. Righi"
"F. Mezzadri"
"P. Manuel"
"D.D. Khalyavin"
"D. Delmonte"
"C. Pernechele"
"R. Cabassi"
"F. Bolzoni"
"M. Solzi"
"G. Calestani"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     9
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM2+ 1 1 . primary? 4 yes
mGM4- 1 1 . primary? 4 yes
mY2 2 2 special primary 6 .

_exptl_crystal_magnetic_properties_details
;
NPD
;

_active_magnetic_irreps_details
;
2k magnetic structure (one the propagation vectors is k=0)
Formally only one of the two k=0 magnetic irreps is necessary for the symmetry break but
both are present in the reported model with equal weight.
irrep labels and k components with respect to the Pmcn non-standard parent setting
;

_parent_space_group.name_H-M_alt  'P  m  c  n'
_parent_space_group.IT_number                       62
_parent_space_group.transform_Pp_abc  'c,a,b;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/2 0 0]
k2 [0 0 0]

_parent_space_group.child_transform_Pp_abc  '2a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,0'


_space_group_magn.number_BNS  26.68
_space_group_magn.name_BNS  "P  m'  c  21'"
_space_group_magn.point_group_name  "m'm2'"
_space_group_magn.point_group_number  "7.3.22"
_cell_length_a                 15.983600
_cell_length_b                 5.742180
_cell_length_c                 11.527200
_cell_angle_alpha              90.000000
_cell_angle_beta               90.000000
_cell_angle_gamma              90.000000

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1
2 x,-y,z+1/2,+1
3 -x,-y,z+1/2,-1
4 -x,y,z,-1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+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 0.63069 0.03241 0.14034 1.0000
Pb2 Pb 0.13069 0.03241 0.14034 1.0000
Pb3 Pb 0.88069 0.46759 0.85966 1.0000
Pb4 Pb 0.38069 0.46759 0.85966 1.0000
W1 W 0.75000 0.49963 0.12119 1.0000
W2 W 0.00000 0.00037 0.87881 1.0000
W3 W 0.50000 0.00037 0.87881 1.0000
Mn1 Mn 0.75000 -0.00600 0.86650 0.5813
Mn2 Mn 0.00000 0.50600 0.13350 0.5813
Mn3 Mn 0.50000 0.50600 0.13350 0.5813
O1 O 0.62935 0.47535 0.13202 1.0000
O2 O 0.12935 0.47535 0.13202 1.0000
O3 O 0.87935 0.02465 0.86798 1.0000
O4 O 0.37935 0.02465 0.86798 1.0000
O5 O 0.75000 0.72943 0.01101 1.0000
O6 O 0.00000 0.77057 -0.01101 1.0000
O7 O 0.50000 0.77057 -0.01101 1.0000
O8 O 0.75000 0.26582 -0.00381 1.0000
O9 O 0.00000 0.23418 0.00381 1.0000
O10 O 0.50000 0.23418 0.00381 1.0000
O11 O 0.75000 0.70236 0.25246 1.0000
O12 O 0.00000 0.79764 0.74754 1.0000
O13 O 0.50000 0.79764 0.74754 1.0000
O14 O 0.75000 0.22847 0.23958 1.0000
O15 O 0.00000 0.27154 0.76042 1.0000
O16 O 0.50000 0.27154 0.76042 1.0000
Co1 Co 0.75000 -0.00600 0.86650 0.4187
Co2 Co 0.00000 0.50600 0.13350 0.4187
Co3 Co 0.50000 0.50600 0.13350 0.4187

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 0.0 0.0 1.47 mx,my,mz
Mn2 0.0 0.0 -1.47 0,my,mz
Mn3 0.0 0.0 1.47 0,my,mz
Co1 0.0 0.0 1.47 mx,my,mz
Co2 0.0 0.0 -1.47 0,my,mz
Co3 0.0 0.0 1.47 0,my,mz

