#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/13/2022

data_5yOhtAoR
_audit_creation_date            2022-11-13
_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                    "Ca2 Mn1 W1 O6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?

_citation_journal_abbrev        "Materials Research Bulletin"
_citation_journal_volume        36
_citation_page_first            2485
_citation_page_last             2496
_citation_article_id            .
_citation_year                  2001
_citation_DOI                   10.1016/S0025-5408(01)00708-5

loop_
_citation_author_name
"A. K. Azad"
"S. A. Ivanov"
"S.-G. Eriksson"
"J. Eriksen"
"H. Rundlof"
"R. Mathieu"
"P. Svedlindh"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  51616
_atomic_positions_source_other               .

_transition_temperature     16(1)
_experiment_temperature     10

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mD1+D2+ 2 2 general primary 6 .

_exptl_crystal_magnetic_properties_details
;
NPD
Non-standard setting P12_1/n1 of the parent space group 
See #1.718 for a very different model of this structure
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
2-dim physically irreducible irrep along a general direction
The irrep label correspond to the standard setting of the parent space group, according to the indicated transformation
;

_parent_space_group.name_H-M_alt  'P 2_1/n'
_parent_space_group.IT_number                       14
_parent_space_group.transform_Pp_abc  'a,b,-a+c;0,0,0'

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

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

_space_group_magn.number_BNS  2.7
_space_group_magn.name_BNS  "P_S -1"
_space_group_magn.point_group_name  "-11'"
_space_group_magn.point_group_number  "2.2.4"
_cell_length_a                 5.44570
_cell_length_b                 11.30580
_cell_length_c                 15.56560
_cell_angle_alpha              90.00
_cell_angle_beta               90.23
_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+1/2,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x,y+1/2,z+1/2,+1 
3 x,y,z+1/2,-1 
4 x,y+1/2,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
Ca1_1 Ca 0.01360 0.47245 0.12385 1
Ca1_2 Ca 0.48640 0.72245 0.12615 1
Mn1_1 Mn 0.50000 0.00000 0.25000 1
Mn1_2 Mn 0.00000 0.25000 0.00000 1
W1_1 W 0.50000 0.00000 0.00000 1
W1_2 W 0.00000 0.25000 0.25000 1
O1_1 O 0.21430 0.09330 0.02325 1
O1_2 O 0.28570 0.34330 0.22675 1
O2_1 O 0.18130 0.10890 0.22160 1
O2_2 O 0.31870 0.35890 0.02840 1
O3_1 O 0.59850 0.01865 0.11735 1
O3_2 O 0.90150 0.26865 0.13265 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
_atom_site_moment.magnitude
_atom_site_moment.spherical_azimuthal
_atom_site_moment.spherical_polar
Mn1_1 -1.08(13) -0.94(7) -3.20(4) mx,my,mz 3.49(2) ? ?
Mn1_2 1.08(13) 0.94(7) 3.20(4) mx,my,mz 3.49(2) ? ?

