data_[Ca4In4Hg12]
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 [C2/m]
_cell_length_a [19.9827]
_cell_length_b [5.0055]
_cell_length_c [5.6278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5215]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaInHg3]
_chemical_formula_sum '[Ca4 In4 Hg12]'
_cell_volume [562.3741]
_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  0.1059  0.5000  0.5068  1
  In  In1  4  0.1301  0.0000  0.9422  1
  Hg  Hg2  4  0.0151  0.0000  0.2588  1
  Hg  Hg3  4  0.2002  0.5000  0.0286  1
  Hg  Hg4  4  0.2098  0.0000  0.4590  1
]