data_Ti2SiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   136.7
_cell_angle_beta   136.7
_cell_angle_gamma   62.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2SiAs
_chemical_formula_sum   'Ti2 Si1 As1'
_cell_volume   61.36
_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  Ti2  1  0.88  0.0  0.17  1.0
  Ti  Ti3  1  0.0  0.0  0.35  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.88  0.17  1.0

data_Ti2SiAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   3.76
_cell_length_c   5.09
_cell_angle_alpha   111.65
_cell_angle_beta   111.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2SiAs
_chemical_formula_sum   'Ti2 Si1 As1'
_cell_volume   61.36
_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  0.17  0.29  0.29  1.0
  Ti  Ti1  1  0.35  0.35  0.35  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.29  0.17  0.29  1.0

Ti Ti Si As
Ti Ti Si As 0 3 + - o 0 1 + o o 0 2 + o o 1 3 o - o 2 3 o - o 