data_[Ca4Y1Pb5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Y  1.2200  1.8000  1.0400
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.6074]
_cell_length_b [3.6074]
_cell_length_c [23.2924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ca4YPb5]
_chemical_formula_sum '[Ca4 Y1 Pb5]'
_cell_volume [303.1115]
_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
[
  Ca  Ca0  2  0.0000  0.0000  0.1978  1.0
  Ca  Ca1  2  0.0000  0.0000  0.3990  1.0
  Y  Y2  1  0.0000  0.0000  0.0000  1.0
  Pb  Pb3  2  0.5000  0.5000  0.0968  1.0
  Pb  Pb4  2  0.5000  0.5000  0.2985  1.0
  Pb  Pb5  1  0.5000  0.5000  0.5000  1.0
]