data_[Zr1Sc2Pb1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.4347]
_cell_length_b [3.2970]
_cell_length_c [5.5476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6581]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [ZrSc2Pb]
_chemical_formula_sum '[Zr1 Sc2 Pb1]'
_cell_volume [94.7183]
_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
[
  Zr  Zr0  1  0.5000  0.5000  0.0000  1
  Sc  Sc1  1  0.0000  0.0000  0.0000  1
  Sc  Sc2  1  0.0000  0.5000  0.5000  1
  Pb  Pb3  1  0.5000  0.0000  0.5000  1
]