data_[Ga2Hg6Se8]
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 [Pmn2_1]
_cell_length_a [8.9778]
_cell_length_b [7.5551]
_cell_length_c [7.1565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [GaHg3Se4]
_chemical_formula_sum '[Ga2 Hg6 Se8]'
_cell_volume [485.4134]
_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  2  0.0000  0.1767  0.0029  1.0
  Hg  Hg1  4  0.2456  0.6750  0.0017  1.0
  Hg  Hg2  2  0.0000  0.8340  0.5139  1.0
  Se  Se3  4  0.2296  0.3258  0.1136  1.0
  Se  Se4  2  0.0000  0.1821  0.6531  1.0
  Se  Se5  2  0.0000  0.8660  0.1147  1.0
]