data_TiSnAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   3.66
_cell_angle_alpha   96.68
_cell_angle_beta   96.68
_cell_angle_gamma   106.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSnAs2
_chemical_formula_sum   'Ti1 Sn1 As2'
_cell_volume   80.39
_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  0.0  1.0
  Sn  Sn2  1  0.9  0.0  0.0  1.0
  As  As0  1  0.09  0.94  0.79  1.0
  As  As1  1  0.09  0.06  0.79  1.0

data_TiSnAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   106.42
_cell_angle_beta   96.68
_cell_angle_gamma   96.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSnAs2
_chemical_formula_sum   'Ti1 Sn1 As2'
_cell_volume   80.39
_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  0.0  0.0  1.0
  Sn  Sn1  1  0.0  0.9  0.0  1.0
  As  As2  1  0.79  0.09  0.94  1.0
  As  As3  1  0.79  0.09  0.06  1.0

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