data_TiSi2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   136.38
_cell_angle_beta   136.38
_cell_angle_gamma   63.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSi2As
_chemical_formula_sum   'Ti1 Si2 As1'
_cell_volume   62.98
_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  0.35  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.9  0.0  0.18  1.0
  As  As0  1  0.0  0.9  0.18  1.0

data_TiSi2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.8
_cell_length_b   3.8
_cell_length_c   5.12
_cell_angle_alpha   111.81
_cell_angle_beta   111.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSi2As
_chemical_formula_sum   'Ti1 Si2 As1'
_cell_volume   62.98
_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  0.65  0.0  0.65  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.82  0.0  0.72  1.0
  As  As3  1  0.72  0.9  0.72  1.0

Ti Si Si As