data_BaV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   4.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaV
_chemical_formula_sum   'Ba2 V2'
_cell_volume   132.26
_cell_formula_units_Z   2
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  0.01  0.74  0.17  1.0
  Ba  Ba1  1  0.0  0.47  0.06  1.0
  V  V2  1  0.0  0.0  0.11  1.0
  V  V3  1  0.0  0.0  0.0  1.0

data_BaV
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.01
_cell_length_b   10.42
_cell_length_c   4.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaV
_chemical_formula_sum   'Ba4 V4'
_cell_volume   264.53
_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+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.23  0.5  0.17  1.0
  Ba  Ba1  2  0.47  0.0  0.06  1.0
  V  V2  2  0.5  0.5  0.0  1.0
  V  V3  2  0.5  0.5  0.11  1.0

Ba Ba V V
Ba Ba V V 0 3 o + o 0 2 o + o 0 1 o o o 2 3 o o o 