data_TiAs2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   144.13
_cell_angle_beta   135.52
_cell_angle_gamma   58.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAs2Pd
_chemical_formula_sum   'Ti1 As2 Pd1'
_cell_volume   66.06
_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  0.23  1.0
  As  As0  1  0.0  0.06  0.68  1.0
  As  As1  1  0.0  0.0  0.47  1.0
  Pd  Pd2  1  0.68  0.0  0.67  1.0

data_TiAs2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.13
_cell_length_c   5.46
_cell_angle_alpha   112.24
_cell_angle_beta   107.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAs2Pd
_chemical_formula_sum   'Ti1 As2 Pd1'
_cell_volume   66.06
_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  0.23  0.23  1.0
  As  As1  1  0.0  0.47  0.47  1.0
  As  As2  1  0.94  0.61  0.61  1.0
  Pd  Pd3  1  0.0  0.67  0.99  1.0

Ti As As Pd