data_[Zr1Hg3Se2Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [7.8025]
_cell_length_b [7.8025]
_cell_length_c [7.0155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [ZrHg3(SeCl3)2]
_chemical_formula_sum '[Zr1 Hg3 Se2 Cl6]'
_cell_volume [369.8743]
_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
[
  Zr  Zr0  1  0.0000  0.0000  0.5000  1
  Hg  Hg1  3  0.0000  0.5000  0.0000  1
  Se  Se2  2  0.3333  0.6667  0.1735  1
  Cl  Cl3  6  0.1522  0.3044  0.7012  1
]