data_[Ti2In3Pd4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  In  1.7800  1.5500  0.9400
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.6080]
_cell_length_b [4.6080]
_cell_length_c [8.5560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ti2In3Pd4]
_chemical_formula_sum '[Ti2 In3 Pd4]'
_cell_volume [157.3362]
_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  2  0.3333  0.6667  0.7873  1
  In  In1  2  0.3333  0.6667  0.4216  1
  In  In2  1  0.0000  0.0000  0.0000  1
  Pd  Pd3  2  0.0000  0.0000  0.3291  1
  Pd  Pd4  2  0.3333  0.6667  0.1011  1
]