data_[Ca4Si4Pb4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Si  1.9000  1.1000  0.5400
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4259]
_cell_length_b [18.2201]
_cell_length_c [3.8958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaSiPb]
_chemical_formula_sum '[Ca4 Si4 Pb4]'
_cell_volume [314.1555]
_cell_formula_units_Z [4]
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  4  0.0000  0.0886  0.2500  1
  Si  Si1  4  0.0000  0.4612  0.2500  1
  Pb  Pb2  4  0.0000  0.2940  0.2500  1
]