data_TiVAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   134.78
_cell_angle_beta   116.89
_cell_angle_gamma   80.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiVAs2
_chemical_formula_sum   'Ti1 V1 As2'
_cell_volume   62.76
_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  Ti2  1  0.0  0.0  0.0  1.0
  V  V3  1  0.0  0.0  0.56  1.0
  As  As0  1  0.8  0.0  0.82  1.0
  As  As1  1  0.0  0.45  0.74  1.0

data_TiVAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   63.11
_cell_angle_beta   67.39
_cell_angle_gamma   67.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiVAs2
_chemical_formula_sum   'Ti1 V1 As2'
_cell_volume   62.76
_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  0.0  1.0
  V  V1  1  0.56  -0.0  0.44  1.0
  As  As2  1  0.02  0.8  0.18  1.0
  As  As3  1  0.74  0.0  0.71  1.0

Ti V As As