data_[Mg2Hg2I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.5348]
_cell_length_b [3.9407]
_cell_length_c [7.0579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5975]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [MgHgI]
_chemical_formula_sum '[Mg2 Hg2 I2]'
_cell_volume [178.6523]
_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
[
  Mg  Mg0  2  0.2963  0.2500  0.5078  1
  Hg  Hg1  2  0.4799  0.7500  0.8302  1
  I  I2  2  0.0364  0.7500  0.2570  1
]