data_global
_amcsd_formula_title 'Ba S3 V'
loop_
_publ_author_name
'Ghedira M'
'Chenavas J'
'Sayetat F'
'Marezio M'
'Massenet O'
'Mercier J'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 37 
_journal_year 1981
_journal_page_first 1491
_journal_page_last 1496
_publ_section_title
;
 Structural aspects of the hexagonal to orthorhombic transition in
 stoichiometric Ba V S3
 _cod_database_code 1008062
;
_database_code_amcsd 0016004
_chemical_formula_sum 'Ba V S3'
_cell_length_a 6.7283
_cell_length_b 6.7283
_cell_length_c 5.6263
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 220.579
_exptl_crystal_density_diffrn      4.283
_symmetry_space_group_name_H-M 'P 63/m m c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-x+y,1/2+z'
  'x,x-y,1/2-z'
  '-x+y,-x,1/2-z'
  'x-y,x,1/2+z'
  '-y,-x,z'
  'y,x,-z'
  'y,-x+y,-z'
  '-y,x-y,z'
  'x-y,-y,1/2+z'
  '-x+y,y,1/2-z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  'x,x-y,z'
  '-x,-x+y,-z'
  'x-y,x,-z'
  '-x+y,-x,z'
  'y,x,1/2+z'
  '-y,-x,1/2-z'
  '-y,x-y,1/2-z'
  'y,-x+y,1/2+z'
  '-x+y,y,z'
  'x-y,-y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ba1   0.33333   0.66667   0.75000
V1   0.00000   0.00000   0.00000
S1   0.16531   0.33062   0.25000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ba1 0.01006 0.01006 0.01320 0.00503 0.00000 0.00000
V1 0.02660 0.02660 0.01130 0.01330 0.00000 0.00000
S1 0.01050 0.00770 0.01380 0.00380 0.00000 0.00000