data_[Ca8Mg4Pb8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.3102]
_cell_length_b [4.9208]
_cell_length_c [11.5549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1764]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2MgPb2]
_chemical_formula_sum '[Ca8 Mg4 Pb8]'
_cell_volume [611.1436]
_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  0.0069  0.5000  0.6744  1.0
  Ca  Ca1  4  0.1747  0.5000  0.0953  1.0
  Mg  Mg2  4  0.2120  0.0000  0.3687  1.0
  Pb  Pb3  4  0.0328  0.0000  0.8814  1.0
  Pb  Pb4  4  0.1431  0.0000  0.5872  1.0
]