data_[Ca8Hg4Sb8]
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 [Cmc2_1]
_cell_length_a [4.6547]
_cell_length_b [17.6944]
_cell_length_c [7.3395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca2HgSb2]
_chemical_formula_sum '[Ca8 Hg4 Sb8]'
_cell_volume [604.4995]
_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  0.0000  0.0172  0.7669  1.0
  Ca  Ca1  4  0.0000  0.1972  0.0459  1.0
  Hg  Hg2  4  0.0000  0.3972  0.9339  1.0
  Sb  Sb3  4  0.0000  0.1782  0.5766  1.0
  Sb  Sb4  4  0.0000  0.4319  0.5425  1.0
]