data_TiIn2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56
_cell_length_b   4.87
_cell_length_c   5.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIn2As
_chemical_formula_sum   'Ti1 In2 As1'
_cell_volume   89.35
_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
  In  In1  1  0.78  0.0  0.58  1.0
  In  In2  1  0.0  0.43  0.58  1.0
  As  As0  1  0.78  0.43  0.0  1.0

data_TiIn2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   4.87
_cell_length_c   5.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIn2As
_chemical_formula_sum   'Ti1 In2 As1'
_cell_volume   89.35
_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
  In  In1  1  0.0  0.43  0.58  1.0
  In  In2  1  0.78  0.0  0.58  1.0
  As  As3  1  0.78  0.43  0.0  1.0

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