data_TiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.23
_cell_length_b   7.23
_cell_length_c   3.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAs2
_chemical_formula_sum   'Ti3 As6'
_cell_volume   156.25
_cell_formula_units_Z   3
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  Ti6  1  0.0  0.17  0.73  1.0
  Ti  Ti7  1  0.61  0.09  0.73  1.0
  Ti  Ti8  1  0.0  0.0  0.0  1.0
  As  As0  1  0.93  0.0  0.73  1.0
  As  As1  1  0.03  0.68  0.73  1.0
  As  As2  1  0.65  0.58  0.73  1.0
  As  As3  1  0.3  0.0  0.0  1.0
  As  As4  1  0.85  0.73  0.0  1.0
  As  As5  1  0.46  0.53  0.0  1.0

data_TiAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   7.23
_cell_length_c   7.23
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAs2
_chemical_formula_sum   'Ti3 As6'
_cell_volume   156.25
_cell_formula_units_Z   3
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
  Ti  Ti1  1  0.73  -0.0  0.17  1.0
  Ti  Ti2  1  0.73  0.61  0.09  1.0
  As  As3  1  0.0  0.3  0.0  1.0
  As  As4  1  0.0  0.46  0.53  1.0
  As  As5  1  0.0  0.85  0.73  1.0
  As  As6  1  0.73  0.03  0.68  1.0
  As  As7  1  0.73  0.65  0.58  1.0
  As  As8  1  0.73  0.93  0.0  1.0

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