data_[Cd3In4Hg5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [6.1051]
_cell_length_b [6.1322]
_cell_length_c [8.6136]
_cell_angle_alpha [95.9167]
_cell_angle_beta [96.7642]
_cell_angle_gamma [100.8740]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cd3In4Hg5]
_chemical_formula_sum '[Cd3 In4 Hg5]'
_cell_volume [311.8713]
_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
[
  Cd  Cd0  2  0.3514  0.6650  0.1912  1
  Cd  Cd1  1  0.0000  0.0000  0.5000  1
  In  In2  2  0.1540  0.3254  0.8589  1
  In  In3  2  0.4168  0.8326  0.8421  1
  Hg  Hg4  2  0.0907  0.1790  0.1904  1
  Hg  Hg5  2  0.2524  0.4957  0.5238  1
  Hg  Hg6  1  0.5000  0.0000  0.5000  1
]