data_BaTiV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   3.99
_cell_length_c   7.49
_cell_angle_alpha   90.0
_cell_angle_beta   92.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiV2
_chemical_formula_sum   'Ba1 Ti1 V2'
_cell_volume   90.57
_cell_formula_units_Z   1
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  0.32  1.0  0.63  1.0
  Ti  Ti1  1  0.62  0.0  0.39  1.0
  V  V2  1  0.01  1.0  0.14  1.0
  V  V3  1  0.1  0.0  0.07  1.0

data_BaTiV2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.03
_cell_length_b   3.99
_cell_length_c   7.49
_cell_angle_alpha   90.0
_cell_angle_beta   92.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaTiV2
_chemical_formula_sum   'Ba1 Ti1 V2'
_cell_volume   90.57
_cell_formula_units_Z   1
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  1  0.32  0.5  0.63  1.0
  Ti  Ti1  1  0.62  0.5  0.39  1.0
  V  V2  1  0.01  0.5  0.14  1.0
  V  V3  1  0.1  0.5  0.07  1.0

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