data_[Ca2In8Hg14]
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 [13.0733]
_cell_length_b [6.2778]
_cell_length_c [9.5338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.1310]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaIn4Hg7]
_chemical_formula_sum '[Ca2 In8 Hg14]'
_cell_volume [669.7641]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1.0
  In  In1  4  0.0008  0.5000  0.6713  1.0
  In  In2  4  0.2494  0.0000  0.6693  1.0
  Hg  Hg3  4  0.0023  0.0000  0.3388  1.0
  Hg  Hg4  4  0.2441  0.5000  0.6602  1.0
  Hg  Hg5  4  0.2465  0.0000  0.9984  1.0
  Hg  Hg6  2  0.0000  0.5000  0.0000  1.0
]