data_TiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   3.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAs2
_chemical_formula_sum   'Ti2 As4'
_cell_volume   132.17
_cell_formula_units_Z   2
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  0.0  0.0  0.0  1.0
  Ti  Ti5  1  0.11  0.11  0.71  1.0
  As  As0  1  0.77  0.77  0.0  1.0
  As  As1  1  0.45  0.45  0.0  1.0
  As  As2  1  0.88  0.34  0.71  1.0
  As  As3  1  0.34  0.88  0.71  1.0

data_TiAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.8
_cell_length_b   8.8
_cell_length_c   3.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiAs2
_chemical_formula_sum   'Ti4 As8'
_cell_volume   264.33
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  Ti  Ti1  2  0.11  0.0  0.71  1.0
  As  As2  4  0.11  0.23  0.71  1.0
  As  As3  2  0.27  0.5  0.0  1.0
  As  As4  2  0.45  0.0  0.0  1.0

Ti Ti As As As As