data_[Ca5Sn4Pb1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sn  1.9600  1.4500  0.8300
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7815]
_cell_length_b [3.7815]
_cell_length_c [20.3714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ca5Sn4Pb]
_chemical_formula_sum '[Ca5 Sn4 Pb1]'
_cell_volume [291.3025]
_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  0.5000  0.5000  0.1068  1.0
  Ca  Ca1  2  0.5000  0.5000  0.3037  1.0
  Ca  Ca2  1  0.5000  0.5000  0.5000  1.0
  Sn  Sn3  2  0.0000  0.0000  0.2046  1.0
  Sn  Sn4  2  0.0000  0.0000  0.4019  1.0
  Pb  Pb5  1  0.0000  0.0000  0.0000  1.0
]