data_[Ca4Hg12Bi4]
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
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.2753]
_cell_length_b [4.9201]
_cell_length_c [10.5787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaHg3Bi]
_chemical_formula_sum '[Ca4 Hg12 Bi4]'
_cell_volume [586.8575]
_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  0.1443  0.2500  0.6459  1
  Hg  Hg1  4  0.0443  0.2500  0.3600  1
  Hg  Hg2  4  0.0631  0.7500  0.1289  1
  Hg  Hg3  4  0.1307  0.7500  0.8545  1
  Bi  Bi4  4  0.2088  0.7500  0.4293  1
]