data_[Ca6Hg4Sb8]
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
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.7606]
_cell_length_b [4.7579]
_cell_length_c [7.0579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6138]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3(HgSb2)2]
_chemical_formula_sum '[Ca6 Hg4 Sb8]'
_cell_volume [515.7068]
_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  4  0.1359  0.0000  0.6226  1.0
  Ca  Ca1  2  0.0000  0.0000  0.0000  1.0
  Hg  Hg2  4  0.1607  0.5000  0.9944  1.0
  Sb  Sb3  4  0.0199  0.5000  0.3202  1.0
  Sb  Sb4  4  0.2149  0.0000  0.2537  1.0
]