data_[Ca12In4Hg28]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9142]
_cell_length_b [32.1707]
_cell_length_c [11.1606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ca3InHg7]
_chemical_formula_sum '[Ca12 In4 Hg28]'
_cell_volume [1405.3583]
_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  0.0622  0.5692  1
  Ca  Ca1  4  0.0000  0.1809  0.2500  1
  In  In2  4  0.0000  0.0788  0.2500  1
  Hg  Hg3  8  0.0000  0.2767  0.5622  1
  Hg  Hg4  8  0.0000  0.3713  0.5557  1
  Hg  Hg5  8  0.0000  0.4831  0.6227  1
  Hg  Hg6  4  0.0000  0.3886  0.2500  1
]