#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:19:12
# Database entry: 1.185 GeCu2O4
# Cif-like file for the case 1.185


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                    'Ge Cu2 O4'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        94
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            214406
_citation_year                  2016
_citation_DOI                   10.1103/PhysRevB.94.214406

loop_
_citation_author_name
"T. Zou"
"Y.-Q. Cai"
"C.R. dela Cruz"
"V.O. Garlea"
"S.D. Mahanti"
"J.-G. Cheng"
"X. Ke"




_atomic_positions_source_database_code_ICSD   100796
_atomic_positions_source_other               .

_transition_temperature     32.2
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mP2 4 4 special primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (6 possible)
4-dim active irrep, 11 possible alternative MSGs for this irrep, 4 of them maximal.
The reference parent structure was taken from icsd 100796, and it has been transformed to an origin2 description in order to be consistent with the setting used for the magnetic structure.
;

_parent_space_group.name_H-M_alt  'I  4_1/a  m  d'
_parent_space_group.IT_number                       141
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

_parent_space_group.child_transform_Pp_abc  '2a,2b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '1/2a+1/2b,-1/2a+1/2b,c;0,1/8,3/16'


_space_group_magn.number_BNS  122.338
_space_group_magn.name_BNS  "I_c  -42d"
_space_group_magn.point_group_name  "-42m1'"
_space_group_magn.point_group_number  "14.2.49"
_cell_length_a                 11.18600
_cell_length_b                 11.18600
_cell_length_c                 18.79000
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_cell_angle_gamma              90.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1
2 y+5/8,x+3/8,-z+5/8,+1
3 -y+7/8,-x+3/8,-z+5/8,+1
4 -x,-y+1/4,z,+1
5 y+7/8,-x+1/8,-z+3/8,+1
6 -y+1/8,x+1/8,-z+3/8,+1
7 x+3/4,-y+1/2,z+1/4,+1
8 -x+3/4,y+1/4,z+1/4,+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+1/2,y,z+1/2,+1
4 x+1/2,y+1/2,z,+1
5 x,y,z+1/2,-1
6 x,y+1/2,z,-1
7 x+1/2,y,z,-1
8 x+1/2,y+1/2,z+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
Cu1 Cu 0.00000 0.00000 0.00000 1
Ge1_1 Ge 0.00000 0.12500 0.18750 1
Ge1_2 Ge 0.00000 0.37500 0.31250 1
O1_1 O 0.00000 0.24550 0.36700 1
O1_2 O 0.87950 0.37500 0.49200 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
Cu1 0.626(31) 0.626(31) 0.0 mx,my,mz

