data_[Ti3Be1Pd2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Be  1.5700  1.0500  0.5900
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [2.9500]
_cell_length_b [2.9500]
_cell_length_c [10.0632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Ti3BePd2]
_chemical_formula_sum '[Ti3 Be1 Pd2]'
_cell_volume [87.5727]
_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  0.0000  0.0000  0.1478  1
  Ti  Ti1  1  0.5000  0.5000  0.3284  1
  Ti  Ti2  1  0.5000  0.5000  0.6932  1
  Be  Be3  1  0.0000  0.0000  0.8516  1
  Pd  Pd4  1  0.0000  0.0000  0.5053  1
  Pd  Pd5  1  0.5000  0.5000  0.9737  1
]