data_[Zr12In4Hg2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [9.5520]
_cell_length_b [9.5520]
_cell_length_c [4.4700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Zr6In2Hg]
_chemical_formula_sum '[Zr12 In4 Hg2]'
_cell_volume [407.8446]
_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  8  0.0042  0.3317  0.5000  1
  Zr  Zr1  4  0.1547  0.8453  0.0000  1
  In  In2  4  0.1801  0.1801  0.0000  1
  Hg  Hg3  2  0.0000  0.0000  0.5000  1
]