data_TiNbV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.2
_cell_length_b   9.2
_cell_length_c   9.2
_cell_angle_alpha   17.8
_cell_angle_beta   17.8
_cell_angle_gamma   17.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNbV2
_chemical_formula_sum   'Ti1 Nb1 V2'
_cell_volume   63.59
_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
  Ti  Ti1  1  0.0  0.0  0.21  1.0
  Nb  Nb0  1  0.0  0.0  0.66  1.0
  V  V2  1  0.0  0.0  0.07  1.0
  V  V3  1  0.0  0.0  0.97  1.0

data_TiNbV2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.93
_cell_length_b   2.85
_cell_length_c   9.2
_cell_angle_alpha   90.0
_cell_angle_beta   100.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiNbV2
_chemical_formula_sum   'Ti2 Nb2 V4'
_cell_volume   127.17
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ti  Ti0  2  0.0  0.0  0.79  1.0
  Nb  Nb1  2  0.0  0.0  0.34  1.0
  V  V2  2  0.0  0.0  0.03  1.0
  V  V3  2  0.0  0.0  0.93  1.0

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