data_TaV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   6.42
_cell_angle_alpha   108.47
_cell_angle_beta   108.47
_cell_angle_gamma   34.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaV
_chemical_formula_sum   'Ta3 V3'
_cell_volume   95.99
_cell_formula_units_Z   3
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  0.88  0.0  0.14  1.0
  Ta  Ta1  1  0.93  0.0  0.03  1.0
  Ta  Ta2  1  0.02  0.0  0.91  1.0
  V  V3  1  0.04  0.0  0.91  1.0
  V  V4  1  0.0  0.0  0.0  1.0
  V  V5  1  0.87  0.0  0.14  1.0

data_TaV
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   5.26
_cell_length_c   6.42
_cell_angle_alpha   108.47
_cell_angle_beta   90.0
_cell_angle_gamma   107.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaV
_chemical_formula_sum   'Ta3 V3'
_cell_volume   95.99
_cell_formula_units_Z   3
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  0.07  0.97  1.0
  Ta  Ta1  1  0.0  0.12  0.86  1.0
  Ta  Ta2  1  0.0  0.98  0.09  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  V  V4  1  0.0  0.13  0.86  1.0
  V  V5  1  0.0  0.96  0.09  1.0

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