data_[Ca12Hg4Bi8]
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 [C2/c]
_cell_length_a [14.9132]
_cell_length_b [6.3184]
_cell_length_c [9.5142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6219]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca3HgBi2]
_chemical_formula_sum '[Ca12 Hg4 Bi8]'
_cell_volume [849.5683]
_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  0.2010  0.0010  0.1005  1.0
  Ca  Ca1  4  0.0000  0.3965  0.7500  1.0
  Hg  Hg2  4  0.0000  0.1058  0.2500  1.0
  Bi  Bi3  8  0.1476  0.4989  0.5737  1.0
]