data_[Ga4Se4S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ga  1.8100  1.3000  0.7600
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.6307]
_cell_length_b [6.2573]
_cell_length_c [4.6954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9671]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [GaSeS]
_chemical_formula_sum '[Ga4 Se4 S4]'
_cell_volume [306.6364]
_cell_formula_units_Z [4]
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  0.2867  0.2659  0.2962  1
  Se  Se1  2  0.1275  0.5000  0.4235  1
  Se  Se2  2  0.3807  0.0000  0.6925  1
  S  S3  2  0.2110  0.0000  0.9334  1
  S  S4  2  0.4295  0.5000  0.1764  1
]