data_[Ti1Be3Pd2]
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 [2.8413]
_cell_length_b [2.8413]
_cell_length_c [8.7343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [TiBe3Pd2]
_chemical_formula_sum '[Ti1 Be3 Pd2]'
_cell_volume [70.5131]
_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  0.1778  1
  Be  Be1  1  0.0000  0.0000  0.8057  1
  Be  Be2  1  0.5000  0.5000  0.3687  1
  Be  Be3  1  0.5000  0.5000  0.6715  1
  Pd  Pd4  1  0.0000  0.0000  0.5217  1
  Pd  Pd5  1  0.5000  0.5000  0.9545  1
]