data_Ti2InAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   137.51
_cell_angle_beta   121.89
_cell_angle_gamma   74.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2InAs
_chemical_formula_sum   'Ti2 In1 As1'
_cell_volume   72.77
_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  0.0  0.46  0.23  1.0
  Ti  Ti3  1  0.84  0.0  0.8  1.0
  In  In1  1  0.0  0.0  0.03  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Ti2InAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   4.92
_cell_length_c   5.07
_cell_angle_alpha   119.05
_cell_angle_beta   111.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2InAs
_chemical_formula_sum   'Ti2 In1 As1'
_cell_volume   72.77
_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  0.8  0.96  1.0
  Ti  Ti1  1  0.54  0.77  0.77  1.0
  In  In2  1  0.0  0.03  0.03  1.0
  As  As3  1  0.0  0.0  0.0  1.0

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