data_[Ca12Ni4Pb12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ni  1.9100  1.3500  0.7400
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.4730]
_cell_length_b [4.6804]
_cell_length_c [15.6176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3965]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3NiPb3]
_chemical_formula_sum '[Ca12 Ni4 Pb12]'
_cell_volume [791.0463]
_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  0.0272  0.5000  0.3883  1
  Ca  Ca1  4  0.0907  0.5000  0.9161  1
  Ca  Ca2  4  0.2410  0.5000  0.2397  1
  Ni  Ni3  4  0.2432  0.0000  0.3928  1
  Pb  Pb4  4  0.0347  0.0000  0.2463  1
  Pb  Pb5  4  0.1255  0.0000  0.0781  1
  Pb  Pb6  4  0.1544  0.0000  0.5407  1
]