data_[Ca4Ni4Pb4]
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 [Imm2]
_cell_length_a [4.6612]
_cell_length_b [7.5415]
_cell_length_c [7.7954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [CaNiPb]
_chemical_formula_sum '[Ca4 Ni4 Pb4]'
_cell_volume [274.0259]
_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  2  0.0000  0.0000  0.2094  1.0
  Ca  Ca1  2  0.0000  0.5000  0.1326  1.0
  Ni  Ni2  4  0.0000  0.3311  0.4983  1.0
  Pb  Pb3  4  0.0000  0.2133  0.8295  1.0
]