data_[Ca3Mg2Zn2Hg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  Zn  1.6500  1.3500  0.8800
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.8689]
_cell_length_b [4.8689]
_cell_length_c [13.3400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ca3Mg2(ZnHg2)2]
_chemical_formula_sum '[Ca3 Mg2 Zn2 Hg4]'
_cell_volume [273.8777]
_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  2  0.0000  0.0000  0.2610  1.0
  Ca  Ca1  1  0.0000  0.0000  0.0000  1.0
  Mg  Mg2  2  0.3333  0.6667  0.4265  1.0
  Zn  Zn3  2  0.3333  0.6667  0.8637  1.0
  Hg  Hg4  2  0.3333  0.6667  0.1297  1.0
  Hg  Hg5  2  0.3333  0.6667  0.6358  1.0
]