data_BaV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.1
_cell_length_b   8.1
_cell_length_c   3.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   137.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaV2
_chemical_formula_sum   'Ba2 V4'
_cell_volume   136.55
_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  0.94  0.76  0.31  1.0
  Ba  Ba1  1  0.94  0.24  0.77  1.0
  V  V2  1  0.94  0.0  0.31  1.0
  V  V3  1  0.94  1.0  0.77  1.0
  V  V4  1  0.94  0.18  0.31  1.0
  V  V5  1  0.94  0.82  0.77  1.0

data_BaV2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.07
_cell_length_b   5.88
_cell_length_c   8.1
_cell_angle_alpha   111.3
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaV2
_chemical_formula_sum   'Ba2 V4'
_cell_volume   136.55
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.27  0.24  0.74  1.0
  V  V1  2  0.27  0.82  0.32  1.0
  V  V2  2  0.27  1.0  0.5  1.0

Ba Ba V V V V
Ba Ba V V V V 0 5 o o - 0 5 o o o 1 4 o o o 1 4 o o + 2 4 o o o 2 3 o - - 2 3 o - o 3 5 o o o 