data_[Cd1Ga4Hg1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Ga  1.8100  1.3000  0.7600
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.6488]
_cell_length_b [5.4382]
_cell_length_c [6.4120]
_cell_angle_alpha [88.8612]
_cell_angle_beta [88.4656]
_cell_angle_gamma [83.4582]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdGa4Hg]
_chemical_formula_sum '[Cd1 Ga4 Hg1]'
_cell_volume [126.3410]
_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  0.0000  0.0000  0.5000  1
  Ga  Ga1  2  0.0306  0.6897  0.1393  1
  Ga  Ga2  2  0.4913  0.1720  0.1536  1
  Hg  Hg3  1  0.5000  0.5000  0.5000  1
]