data_[Mg5Ni1Hg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ni  1.9100  1.3500  0.7400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.3897]
_cell_length_b [3.3897]
_cell_length_c [17.4448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg5NiHg4]
_chemical_formula_sum '[Mg5 Ni1 Hg4]'
_cell_volume [200.4388]
_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
[
  Mg  Mg0  2  0.5000  0.5000  0.0803  1.0
  Mg  Mg1  2  0.5000  0.5000  0.2867  1.0
  Mg  Mg2  1  0.5000  0.5000  0.5000  1.0
  Ni  Ni3  1  0.0000  0.0000  0.0000  1.0
  Hg  Hg4  2  0.0000  0.0000  0.1795  1.0
  Hg  Hg5  2  0.0000  0.0000  0.3929  1.0
]