data_[Ga2Hg1Se2S2]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.7494]
_cell_length_b [5.7600]
_cell_length_c [6.6402]
_cell_angle_alpha [114.4973]
_cell_angle_beta [115.2439]
_cell_angle_gamma [90.0482]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ga2Hg(SeS)2]
_chemical_formula_sum '[Ga2 Hg1 Se2 S2]'
_cell_volume [176.7276]
_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
[
  Ga  Ga0  1  0.5010  0.4923  0.0006  1
  Ga  Ga1  1  0.7385  0.2526  0.5004  1
  Hg  Hg2  1  0.9992  0.0039  0.9989  1
  Se  Se3  1  0.1329  0.5971  0.7142  1
  Se  Se4  1  0.8779  0.8641  0.2861  1
  S  S5  1  0.4036  0.3978  0.2662  1
  S  S6  1  0.5967  0.1423  0.7335  1
]