data_TiV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.84
_cell_length_b   7.84
_cell_length_c   2.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiV2
_chemical_formula_sum   'Ti3 V6'
_cell_volume   131.37
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.0  0.53  0.23  1.0
  Ti  Ti2  1  0.92  0.26  0.23  1.0
  V  V3  1  0.7  0.25  0.23  1.0
  V  V4  1  0.4  0.5  0.0  1.0
  V  V5  1  0.6  0.0  0.23  1.0
  V  V6  1  0.62  0.54  0.23  1.0
  V  V7  1  0.2  0.0  0.0  1.0
  V  V8  1  0.32  0.29  0.0  1.0

data_TiV2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.47
_cell_length_b   7.84
_cell_length_c   7.84
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiV2
_chemical_formula_sum   'Ti3 V6'
_cell_volume   131.37
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.23  0.0  0.53  1.0
  Ti  Ti2  1  0.23  0.92  0.26  1.0
  V  V3  1  -0.0  0.32  0.29  1.0
  V  V4  1  -0.0  0.4  0.5  1.0
  V  V5  1  0.0  0.2  0.0  1.0
  V  V6  1  0.23  0.6  0.0  1.0
  V  V7  1  0.23  0.62  0.54  1.0
  V  V8  1  0.23  0.7  0.25  1.0

Ti Ti Ti V V V V V V