data_[Ga4Hg10Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ga  1.8100  1.3000  0.7600
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [8.5883]
_cell_length_b [8.5883]
_cell_length_c [11.7948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [Ga2Hg5Se8]
_chemical_formula_sum '[Ga4 Hg10 Se16]'
_cell_volume [869.9659]
_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
[
  Ga  Ga0  4  0.0000  0.0000  0.2468  1.0
  Hg  Hg1  8  0.2275  0.7725  0.0000  1.0
  Hg  Hg2  2  0.0000  0.5000  0.2500  1.0
  Se  Se3  8  0.0000  0.2339  0.3741  1.0
  Se  Se4  8  0.0000  0.2541  0.8479  1.0
]