data_Ti2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64
_cell_length_b   3.54
_cell_length_c   8.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2As
_chemical_formula_sum   'Ti8 As4'
_cell_volume   193.23
_cell_formula_units_Z   4
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  Ti4  1  0.64  0.88  0.71  1.0
  Ti  Ti5  1  0.32  0.65  0.82  1.0
  Ti  Ti6  1  0.32  0.88  0.41  1.0
  Ti  Ti7  1  0.0  0.65  0.53  1.0
  Ti  Ti8  1  0.22  0.88  0.71  1.0
  Ti  Ti9  1  0.74  0.65  0.59  1.0
  Ti  Ti10  1  0.9  0.88  0.64  1.0
  Ti  Ti11  1  0.42  0.65  0.52  1.0
  As  As0  1  0.63  0.88  0.11  1.0
  As  As1  1  0.69  0.65  0.99  1.0
  As  As2  1  0.95  0.88  0.24  1.0
  As  As3  1  0.01  0.65  0.12  1.0

data_Ti2As
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.54
_cell_length_b   6.64
_cell_length_c   8.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ti2As
_chemical_formula_sum   'Ti8 As4'
_cell_volume   193.23
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.12  0.4  0.09  1.0
  Ti  Ti1  2  0.12  0.82  0.09  1.0
  Ti  Ti2  2  0.12  0.08  0.02  1.0
  Ti  Ti3  2  0.12  0.5  0.79  1.0
  As  As4  2  0.12  0.81  0.49  1.0
  As  As5  2  0.12  0.13  0.62  1.0

Ti Ti Ti Ti Ti Ti Ti Ti As As As As
Ti Ti Ti Ti Ti Ti Ti Ti As As As As 0 5 o o o 1 4 o o o 2 7 o o o 3 6 - o o 5 6 o o o 8 9 o o - 10 11 + o o 