data_Ti2VAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   2.89
_cell_length_c   8.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2VAs
_chemical_formula_sum   'Ti2 V1 As1'
_cell_volume   63.63
_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  0.13  1.0
  Ti  Ti2  1  0.68  0.0  0.96  1.0
  V  V3  1  0.0  0.0  0.92  1.0
  As  As0  1  0.68  0.0  0.09  1.0

data_Ti2VAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   2.89
_cell_length_c   8.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2VAs
_chemical_formula_sum   'Ti2 V1 As1'
_cell_volume   63.63
_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  Ti0  1  0.0  0.0  0.13  1.0
  Ti  Ti1  1  0.68  0.0  0.96  1.0
  V  V2  1  0.0  0.0  0.92  1.0
  As  As3  1  0.68  0.0  0.09  1.0

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