data_[Y3Ru1Pb1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Ru  2.2000  1.3000  0.6610
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.4636]
_cell_length_b [4.4636]
_cell_length_c [8.3918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Y3RuPb]
_chemical_formula_sum '[Y3 Ru1 Pb1]'
_cell_volume [167.1987]
_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
[
  Y  Y0  2  0.0000  0.5000  0.6080  1
  Y  Y1  1  0.0000  0.0000  0.9341  1
  Ru  Ru2  1  0.5000  0.5000  0.8086  1
  Pb  Pb3  1  0.0000  0.0000  0.3049  1
]