data_[Ca4Hg2Pb5]
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/m]
_cell_length_a [8.6443]
_cell_length_b [3.6113]
_cell_length_c [10.5060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2166]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca4Hg2Pb5]
_chemical_formula_sum '[Ca4 Hg2 Pb5]'
_cell_volume [327.4507]
_cell_formula_units_Z [1]
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  0.2137  0.5000  0.8632  1.0
  Ca  Ca1  2  0.2333  0.5000  0.4105  1.0
  Hg  Hg2  2  0.0843  0.0000  0.6311  1.0
  Pb  Pb3  2  0.1416  0.0000  0.1339  1.0
  Pb  Pb4  2  0.4538  0.0000  0.6656  1.0
  Pb  Pb5  1  0.5000  0.0000  0.0000  1.0
]