data_[Zr4Hg4B4]
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
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.4862]
_cell_length_b [3.4967]
_cell_length_c [7.3054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1364]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrHgB]
_chemical_formula_sum '[Zr4 Hg4 B4]'
_cell_volume [213.3934]
_cell_formula_units_Z [4]
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  0.1207  0.0000  0.8504  1
  Hg  Hg1  4  0.1278  0.5000  0.4036  1
  B  B2  4  0.0874  0.5000  0.0695  1
]