#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:03:03
# Database entry: 0.155 CaMnGe2O6
# Cif-like file for the case 0.155


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                    'Ca Mn Ge2 O6'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Journal of Solid State Chemistry"
_citation_journal_volume        181
_citation_page_first            3163
_citation_page_last             3176
_citation_article_id            .
_citation_year                  2008
_citation_DOI                   10.1016/j.jssc.2008.08.014

loop_
_citation_author_name
"G.J. Redhammer"
"G. Roth"
"W. Treutmann"
"W. Paulus"
"G. Andre"
"C. Pietzonka"
"G. Amthauer"






_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     11.6
_experiment_temperature     1.4

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM2- 1 1 . primary 2 .
mGM1- 1 1 . primary 1 .

_exptl_crystal_magnetic_properties_details
;
NPD
;

_active_magnetic_irreps_details
;
1k magnetic structure
Two 1-dim primary irreps active
The small mz component corresponds to a different irrep (GM1-) than the mx,mz components.
An alternative structure with my=0 of higher symmetry(C2'/c) and a single irrep active has been proposed in Phys. Rev. B (2016) 93, 064423. However, the argument discarding the present model of lower symmetry, because it would be incompatible with the observed magnetolectricity is incorrect (an erroneous symmetry is attributed to the structure). In fact, the lower symmetry P-1' model implies a less constrained linear magnetoelectricity.
;

_parent_space_group.name_H-M_alt  'C  2/c'
_parent_space_group.IT_number                       15
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 0]

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


_space_group_magn.number_BNS  2.6
_space_group_magn.name_BNS  "P  -1'"
_space_group_magn.point_group_name  "-1'"
_space_group_magn.point_group_number  "2.3.5"
_cell_length_a                 10.26670
_cell_length_b                 9.14520
_cell_length_c                 5.45990
_cell_angle_alpha              90.00
_cell_angle_beta               104.07
_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+1/2,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
Mn1 Mn 0.00000 0.90320 0.25000 1
Ca1 Ca 0.00000 0.30420 0.25000 1
Ge1_1 Ge 0.28530 0.09790 0.23130 1
Ge1_2 Ge 0.71470 0.09790 0.26870 1
O1_1 O 0.11320 0.09610 0.14780 1
O1_2 O 0.88680 0.09610 0.35220 1
O2_1 O 0.36770 0.25710 0.34990 1
O2_2 O 0.63230 0.25710 0.15010 1
O3_1 O 0.35360 0.02860 0.98060 1
O3_2 O 0.64640 0.02860 0.51940 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 4.24(7) 0.78(9) 1.11(7) mx,my,mz

