data_Ti3As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   8.03
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3As
_chemical_formula_sum   'Ti12 As4'
_cell_volume   265.73
_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  0.14  0.03  0.64  1.0
  Ti  Ti5  1  0.02  0.01  0.25  1.0
  Ti  Ti6  1  0.31  0.03  0.98  1.0
  Ti  Ti7  1  0.18  0.01  0.6  1.0
  Ti  Ti8  1  0.25  0.74  0.27  1.0
  Ti  Ti9  1  0.91  0.29  0.66  1.0
  Ti  Ti10  1  0.42  0.31  0.57  1.0
  Ti  Ti11  1  0.07  0.72  0.96  1.0
  Ti  Ti12  1  0.07  0.29  0.96  1.0
  Ti  Ti13  1  0.42  0.74  0.57  1.0
  Ti  Ti14  1  0.91  0.72  0.66  1.0
  Ti  Ti15  1  0.25  0.31  0.27  1.0
  As  As0  1  0.67  0.03  0.11  1.0
  As  As1  1  0.82  0.01  0.5  1.0
  As  As2  1  0.51  0.03  0.73  1.0
  As  As3  1  0.66  0.01  0.12  1.0

data_Ti3As
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.23
_cell_length_b   6.32
_cell_length_c   8.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ti3As
_chemical_formula_sum   'Ti12 As4'
_cell_volume   265.73
_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  0.14  0.86  0.99  1.0
  Ti  Ti1  2  0.16  0.09  0.72  1.0
  Ti  Ti2  2  0.16  0.09  0.29  1.0
  Ti  Ti3  2  0.46  0.25  0.72  1.0
  Ti  Ti4  2  0.46  0.25  0.29  1.0
  Ti  Ti5  2  0.48  0.02  0.99  1.0
  As  As6  2  0.0  0.49  0.99  1.0
  As  As7  2  0.38  0.66  0.99  1.0

Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti As As As As
Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti As As As As 0 3 o o o 0 1 o o o 0 2 o o o 0 13 - o o 0 14 o o o 1 12 - o o 1 13 - o o 1 2 o o - 1 3 o o o 2 3 o o o 2 15 o o + 2 14 o o o 3 13 - o o 3 14 o o o 4 7 o o - 4 9 o o o 5 8 + o o 6 11 o o o 7 10 - o o 8 11 o o + 12 15 o o o 12 13 o o o 12 14 o o - 13 15 o o o 13 14 o o o 14 15 o o + 