data_[Ca5Sn1Pb4]
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 [3.8494]
_cell_length_b [3.8494]
_cell_length_c [20.6342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ca5SnPb4]
_chemical_formula_sum '[Ca5 Sn1 Pb4]'
_cell_volume [305.7547]
_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  0.0949  1.0
  Ca  Ca1  2  0.5000  0.5000  0.2972  1.0
  Ca  Ca2  1  0.5000  0.5000  0.5000  1.0
  Sn  Sn3  1  0.0000  0.0000  0.0000  1.0
  Pb  Pb4  2  0.0000  0.0000  0.1968  1.0
  Pb  Pb5  2  0.0000  0.0000  0.3984  1.0
]