data_[Mg12Cu2Hg2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Cu  1.9000  1.3500  0.8200
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.6013]
_cell_length_b [4.6013]
_cell_length_c [15.6828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Mg6CuHg]
_chemical_formula_sum '[Mg12 Cu2 Hg2]'
_cell_volume [332.0325]
_cell_formula_units_Z [2]
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
[
  Mg  Mg0  8  0.0000  0.5000  0.1087  1
  Mg  Mg1  4  0.0000  0.0000  0.2488  1
  Cu  Cu2  2  0.0000  0.0000  0.0000  1
  Hg  Hg3  2  0.0000  0.0000  0.5000  1
]