data_Ba2TaV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   3.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   119.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TaV
_chemical_formula_sum   'Ba2 Ta1 V1'
_cell_volume   109.91
_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  0.59  0.72  0.59  1.0
  Ba  Ba1  1  0.59  0.28  0.59  1.0
  Ta  Ta2  1  0.17  0.0  0.0  1.0
  V  V3  1  0.0  0.0  0.0  1.0

data_Ba2TaV
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   6.31
_cell_length_c   6.31
_cell_angle_alpha   119.56
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TaV
_chemical_formula_sum   'Ba2 Ta1 V1'
_cell_volume   109.91
_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  0.59  0.59  0.28  1.0
  Ba  Ba1  1  0.59  0.59  0.72  1.0
  Ta  Ta2  1  -0.0  0.17  0.0  1.0
  V  V3  1  0.0  0.0  0.0  1.0

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