data_TaV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82
_cell_length_b   2.82
_cell_length_c   9.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaV
_chemical_formula_sum   'Ta2 V2'
_cell_volume   65.87
_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  0.0  0.63  0.25  1.0
  Ta  Ta1  1  0.41  0.81  0.3  1.0
  V  V2  1  0.0  0.63  0.7  1.0
  V  V3  1  0.41  0.81  0.84  1.0

data_TaV
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.82
_cell_length_b   2.82
_cell_length_c   9.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TaV
_chemical_formula_sum   'Ta2 V2'
_cell_volume   65.87
_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  0.21  0.59  0.02  1.0
  V  V1  2  0.21  0.59  0.57  1.0

Ta Ta V V
Ta Ta V V 0 1 o o o 2 3 o o o 