data_TaV3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   4.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaV3
_chemical_formula_sum   'Ta2 V6'
_cell_volume   117.65
_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
  Ta  Ta0  1  0.09  0.91  0.09  1.0
  Ta  Ta1  1  0.09  0.09  0.27  1.0
  V  V2  1  0.47  0.93  0.27  1.0
  V  V3  1  0.09  0.7  0.27  1.0
  V  V4  1  0.47  0.07  0.09  1.0
  V  V5  1  0.71  0.93  0.27  1.0
  V  V6  1  0.09  0.3  0.09  1.0
  V  V7  1  0.71  0.07  0.09  1.0

data_TaV3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.36
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   109.45
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TaV3
_chemical_formula_sum   'Ta2 V6'
_cell_volume   117.65
_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
  Ta  Ta0  2  0.09  0.0  0.09  1.0
  V  V1  2  0.09  0.62  0.93  1.0
  V  V2  2  0.09  0.0  0.7  1.0
  V  V3  2  0.09  0.38  0.93  1.0

Ta Ta V V V V V V
Ta Ta V V V V V V 0 1 o + o 0 3 o o o 1 6 o o o 2 4 o + o 2 5 o o o 4 7 o o o 5 7 o + o 