data_[Ca2Cd1In1Hg6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cd  1.6900  1.5500  1.0900
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3955]
_cell_length_b [5.9984]
_cell_length_c [8.4976]
_cell_angle_alpha [74.9309]
_cell_angle_beta [82.0306]
_cell_angle_gamma [83.6087]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca2CdInHg6]
_chemical_formula_sum '[Ca2 Cd1 In1 Hg6]'
_cell_volume [262.1810]
_cell_formula_units_Z [1]
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  0.0476  0.4103  0.2315  1.0
  Cd  Cd1  1  0.5000  0.5000  0.5000  1.0
  In  In2  1  0.0000  0.0000  0.0000  1.0
  Hg  Hg3  2  0.0712  0.8368  0.3784  1.0
  Hg  Hg4  2  0.4371  0.8931  0.6960  1.0
  Hg  Hg5  2  0.4532  0.2951  0.9171  1.0
]