data_[Zr4Cu2Hg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Cu  1.9000  1.3500  0.8200
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.9992]
_cell_length_b [3.2352]
_cell_length_c [7.8918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.1250]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2CuHg2]
_chemical_formula_sum '[Zr4 Cu2 Hg4]'
_cell_volume [201.5819]
_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
[
  Zr  Zr0  4  0.0878  0.0000  0.8814  1
  Cu  Cu1  2  0.0000  0.5000  0.5000  1
  Hg  Hg2  4  0.2313  0.5000  0.3149  1
]