data_TiSiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   139.43
_cell_angle_beta   123.17
_cell_angle_gamma   72.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSiAs2
_chemical_formula_sum   'Ti1 Si1 As2'
_cell_volume   65.41
_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  Ti3  1  0.0  0.0  0.02  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.72  0.0  0.77  1.0
  As  As1  1  0.0  0.36  0.24  1.0

data_TiSiAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   4.73
_cell_length_c   4.97
_cell_angle_alpha   118.41
_cell_angle_beta   110.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSiAs2
_chemical_formula_sum   'Ti1 Si1 As2'
_cell_volume   65.41
_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  0.02  0.02  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.0  0.77  0.05  1.0
  As  As3  1  0.64  0.88  0.88  1.0

Ti Si As As