data_BaV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.0
_cell_length_b   7.0
_cell_length_c   7.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaV2
_chemical_formula_sum   'Ba4 V8'
_cell_volume   343.52
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  1  0.5  0.0  0.5  1.0
  Ba  Ba1  1  0.0  0.5  0.5  1.0
  Ba  Ba2  1  0.0  0.0  0.0  1.0
  Ba  Ba3  1  0.5  0.5  0.0  1.0
  V  V4  1  0.69  0.19  0.31  1.0
  V  V5  1  0.31  0.81  0.69  1.0
  V  V6  1  0.19  0.31  0.69  1.0
  V  V7  1  0.81  0.69  0.31  1.0
  V  V8  1  0.31  0.69  0.19  1.0
  V  V9  1  0.69  0.31  0.81  1.0
  V  V10  1  0.81  0.81  0.81  1.0
  V  V11  1  0.19  0.19  0.19  1.0

data_BaV2
_symmetry_space_group_name_H-M   Pa-3
_cell_length_a   7.0
_cell_length_b   7.0
_cell_length_c   7.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   205
_chemical_formula_structural   BaV2
_chemical_formula_sum   'Ba4 V8'
_cell_volume   343.52
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x+1/2, -y, z+1/2'
  4  'x+1/2, y, -z+1/2'
  5  'x+1/2, -y+1/2, -z'
  6  '-x+1/2, y+1/2, z'
  7  '-x, y+1/2, -z+1/2'
  8  'x, -y+1/2, z+1/2'
  9  'z, x, y'
  10  '-z, -x, -y'
  11  'z+1/2, -x+1/2, -y'
  12  '-z+1/2, x+1/2, y'
  13  '-z, x+1/2, -y+1/2'
  14  'z, -x+1/2, y+1/2'
  15  '-z+1/2, -x, y+1/2'
  16  'z+1/2, x, -y+1/2'
  17  'y, z, x'
  18  '-y, -z, -x'
  19  '-y, z+1/2, -x+1/2'
  20  'y, -z+1/2, x+1/2'
  21  '-y+1/2, -z, x+1/2'
  22  'y+1/2, z, -x+1/2'
  23  'y+1/2, -z+1/2, -x'
  24  '-y+1/2, z+1/2, x'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  4  0.0  0.0  0.0  1.0
  V  V1  8  0.19  0.19  0.19  1.0

Ba Ba Ba Ba V V V V V V V V