data_[Ga2Hg6S8]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [8.5771]
_cell_length_b [7.1982]
_cell_length_c [6.8337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [GaHg3S4]
_chemical_formula_sum '[Ga2 Hg6 S8]'
_cell_volume [421.9132]
_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  0.1794  0.0017  1.0
  Hg  Hg1  4  0.2453  0.6772  0.0015  1.0
  Hg  Hg2  2  0.0000  0.8325  0.5134  1.0
  S  S3  4  0.2249  0.3262  0.1141  1.0
  S  S4  2  0.0000  0.1856  0.6589  1.0
  S  S5  2  0.0000  0.8719  0.1102  1.0
]