data_[Ca16In8Hg24]
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 [Fmmm]
_cell_length_a [7.1397]
_cell_length_b [10.0727]
_cell_length_c [17.5819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Ca2InHg3]
_chemical_formula_sum '[Ca16 In8 Hg24]'
_cell_volume [1264.4247]
_cell_formula_units_Z [8]
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  0.2458  0.0000  0.0000  1.0
  Ca  Ca1  8  0.2500  0.2500  0.2500  1.0
  In  In2  8  0.0000  0.0000  0.3336  1.0
  Hg  Hg3  16  0.0000  0.2486  0.4168  1.0
  Hg  Hg4  8  0.0000  0.0000  0.1672  1.0
]