data_[Cd2In1Hg1]
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 [P1]
_cell_length_a [3.8409]
_cell_length_b [5.0930]
_cell_length_c [5.3822]
_cell_angle_alpha [99.4467]
_cell_angle_beta [101.5635]
_cell_angle_gamma [90.9886]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cd2InHg]
_chemical_formula_sum '[Cd2 In1 Hg1]'
_cell_volume [101.6133]
_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  1  0.0056  0.9969  0.0018  1.0
  Cd  Cd1  1  0.2477  0.7499  0.4987  1.0
  In  In2  1  0.7520  0.2485  0.4999  1.0
  Hg  Hg3  1  0.4945  0.5047  0.9996  1.0
]