#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:07:29
# Database entry: 1.37 VOCl
# Cif-like file for the case 1.37


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                    'V O Cl'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        79
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            104425
_citation_year                  2009
_citation_DOI                   10.1103/physrevb.79.104425

loop_
_citation_author_name
"A.C. Komarek"
"T. Taetz"
"M.T. Fernandez-Diaz"
"D.M. Trots"
"A. Moller"
"M. Braden"





_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     80
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mR1 2 2 special primary . .

_exptl_crystal_magnetic_properties_details
;
NPD
OG magnetic space group 13.8.84: effective space group P2_1/c(13), in non-standard setting P112_1/n.
induced monoclinic distortion observed.
structure domain-related with the one given in reference
;

_active_magnetic_irreps_details
;
k-maximal magnetic symmetry  (4 possible - 2 polar)
;

_parent_space_group.name_H-M_alt  'P  m  m  n'
_parent_space_group.IT_number                       59
_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  'a,c,-1/2a-1/2b;0,0,0'


_space_group_magn.number_BNS  15.91
_space_group_magn.name_BNS  "C_a  2/c"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 7.53500
_cell_length_b                 6.58090
_cell_length_c                 15.79160
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_cell_angle_gamma              90.21

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1
2 -x+3/4,-y+3/4,z,+1
3 -x,-y,-z,+1
4 x+3/4,y+3/4,-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,z+1/2,+1
3 x+1/2,y+1/2,z,+1
4 x,y+1/2,z+1/2,+1
5 x+1/2,y,z,-1
6 x,y,z+1/2,-1
7 x+1/2,y+1/2,z+1/2,-1
8 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
V V 0.37500 0.12500 0.05839 1
Cl Cl 0.12500 0.12500 0.33500 1
O O 0.12500 0.12500 0.02400 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
V 1.3 0.0 0.0 mx,my,0

