data_global
_amcsd_formula_title 'Ba3V4(PO4)6'
loop_
_publ_author_name
'Drob T'
'Glaum R'
_journal_name_full 'Acta Crystallographica, Section E'
_journal_volume 60 
_journal_year 2004
_journal_page_first i58
_journal_page_last i60
_publ_section_title
;
 The langbeinite-type barium vanadium(III) orthophosphate, Ba3V4(PO4)6
;
_database_code_amcsd 0010428
_chemical_formula_sum 'Ba1.5 V2 P3 O12'
_cell_length_a 9.8825
_cell_length_b 9.8825
_cell_length_c 9.8825
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 965.163
_exptl_crystal_density_diffrn      4.080
_symmetry_space_group_name_H-M 'P 21 3'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2-z,-x,1/2+y'
  '-z,1/2+x,1/2-y'
  '1/2+z,1/2-x,-y'
  'z,x,y'
  '1/2+y,1/2-z,-x'
  '1/2-y,-z,1/2+x'
  '-y,1/2+z,1/2-x'
  'y,z,x'
  '-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,-z'
  '1/2-x,-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ba1   0.06743   0.06743   0.06743   0.77200   0.01820
Ba2   0.29438   0.29438   0.29438   0.72800   0.02820
V1   0.58620   0.58620   0.58620   1.00000   0.00730
V2   0.85303   0.85303   0.85303   1.00000   0.00860
P   0.62570   0.46081   0.27168   1.00000   0.00670
O1   0.65300   0.50150   0.41700   1.00000   0.02160
O2   0.75720   0.48410   0.19300   1.00000   0.02790
O3   0.57760   0.31360   0.26180   1.00000   0.02180
O4   0.52180   0.55170   0.20370   1.00000   0.02380
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 0.01820 0.01820 0.01820 0.00074 0.00074 0.00074
Ba2 0.02820 0.02820 0.02820 0.01070 0.01070 0.01070
V1 0.00730 0.00730 0.00730 -0.00060 -0.00060 -0.00060
V2 0.00860 0.00860 0.00860 0.00100 0.00100 0.00100
P 0.00680 0.00650 0.00680 0.00160 0.00050 0.00020
O1 0.02500 0.02800 0.01180 0.00320 -0.00280 -0.01190
O2 0.02110 0.03200 0.03100 0.00970 0.01930 0.00870
O3 0.02540 0.00990 0.03000 -0.00460 -0.01310 0.00400
O4 0.02320 0.02120 0.02700 0.01250 -0.00840 0.00110