data_[Ca4In12Hg12]
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 [10.0168]
_cell_length_b [10.8313]
_cell_length_c [7.0024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0098]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca(InHg)3]
_chemical_formula_sum '[Ca4 In12 Hg12]'
_cell_volume [757.8755]
_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  0.2129  0.5000  0.9811  1
  In  In1  4  0.0000  0.2583  0.0000  1
  In  In2  4  0.0000  0.3540  0.5000  1
  In  In3  4  0.2195  0.0000  0.5151  1
  Hg  Hg4  8  0.2447  0.2456  0.7385  1
  Hg  Hg5  4  0.0025  0.0000  0.2195  1
]