data_global
_amcsd_formula_title 'Ba5(VO4)3Cl'
loop_
_publ_author_name
'Roh Y H'
'Hong S T'
_journal_name_full 'Acta Crystallographica, Section E'
_journal_volume 61 
_journal_year 2005
_journal_page_first i140
_journal_page_last i142
_publ_section_title
;
 Apatite-type Ba5(VO4)3Cl
;
_database_code_amcsd 0010452
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ba5 V3 Cl O12'
_cell_length_a 10.5565
_cell_length_b 10.5565
_cell_length_c 7.7584
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 748.760
_exptl_crystal_density_diffrn      4.732
_symmetry_space_group_name_H-M 'P 63/m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x+y,-x,1/2-z'
  'x-y,x,1/2+z'
  'y,-x+y,-z'
  '-y,x-y,z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  'x-y,x,-z'
  '-x+y,-x,z'
  '-y,x-y,1/2-z'
  'y,-x+y,1/2+z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ba1   0.33333   0.66667  -0.00077   0.00990
Ba2   0.25686   0.01113   0.25000   0.00950
V1   0.37108   0.40508   0.25000   0.00690
Cl1   0.00000   0.00000   0.00000   0.01420
O1   0.46970   0.59340   0.25000   0.01290
O2   0.48090   0.32740   0.25000   0.01640
O3   0.25970   0.35410   0.07500   0.01530
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 0.01142 0.01142 0.00687 0.00571 0.00000 0.00000
Ba2 0.01043 0.00921 0.00862 0.00475 0.00000 0.00000
V1 0.00690 0.00780 0.00650 0.00400 0.00000 0.00000
Cl1 0.01280 0.01280 0.01690 0.00640 0.00000 0.00000
O1 0.01100 0.00900 0.01600 0.00260 0.00000 0.00000
O2 0.01900 0.02300 0.01500 0.01700 0.00000 0.00000
O3 0.01200 0.02380 0.01060 0.00940 -0.00300 -0.00550