data_[Ca12Hg8Bi12]
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 [Cmcm]
_cell_length_a [4.5199]
_cell_length_b [12.1766]
_cell_length_c [18.2394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ca3Hg2Bi3]
_chemical_formula_sum '[Ca12 Hg8 Bi12]'
_cell_volume [1003.8388]
_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  8  0.0000  0.0416  0.6182  1.0
  Ca  Ca1  4  0.0000  0.3115  0.7500  1.0
  Hg  Hg2  8  0.0000  0.2138  0.1286  1.0
  Bi  Bi3  8  0.0000  0.3726  0.5127  1.0
  Bi  Bi4  4  0.0000  0.4174  0.2500  1.0
]