data_[Ca1Cd1Hg4]
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
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [3.8081]
_cell_length_b [5.4081]
_cell_length_c [7.8476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8253]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CaCdHg4]
_chemical_formula_sum '[Ca1 Cd1 Hg4]'
_cell_volume [158.7431]
_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  1  0.0000  0.0000  0.0000  1.0
  Cd  Cd1  1  0.0000  0.5000  0.5000  1.0
  Hg  Hg2  2  0.3297  0.0000  0.6591  1.0
  Hg  Hg3  2  0.3989  0.5000  0.1781  1.0
]