data_Ti3As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   142.32
_cell_angle_beta   68.45
_cell_angle_gamma   125.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3As
_chemical_formula_sum   'Ti3 As1'
_cell_volume   65.69
_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  0.17  1.0
  Ti  Ti2  1  0.65  0.71  0.63  1.0
  Ti  Ti3  1  0.65  0.29  0.63  1.0
  As  As0  1  0.65  0.0  0.06  1.0

data_Ti3As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   4.71
_cell_length_c   5.11
_cell_angle_alpha   117.41
_cell_angle_beta   108.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3As
_chemical_formula_sum   'Ti3 As1'
_cell_volume   65.69
_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  0.83  0.83  1.0
  Ti  Ti1  1  0.06  0.09  0.43  1.0
  Ti  Ti2  1  0.63  0.66  0.0  1.0
  As  As3  1  0.35  0.94  0.29  1.0

Ti Ti Ti As