data_[Ca2Hg2Pb2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Hg  2.0000  1.5000  1.2450
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [3.7359]
_cell_length_b [5.1700]
_cell_length_c [9.0776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3637]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaHgPb]
_chemical_formula_sum '[Ca2 Hg2 Pb2]'
_cell_volume [175.1789]
_cell_formula_units_Z [2]
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  0.4674  0.7500  0.2951  1.0
  Hg  Hg1  2  0.0062  0.2500  0.4117  1.0
  Pb  Pb2  2  0.1884  0.7500  0.9239  1.0
]