data_[Y4Ga4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Ga  1.8100  1.3000  0.7600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [3.8826]
_cell_length_b [22.4171]
_cell_length_c [6.4023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [YGaS3]
_chemical_formula_sum '[Y4 Ga4 S12]'
_cell_volume [557.2285]
_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
[
  Y  Y0  4  0.2500  0.1753  0.2207  1
  Ga  Ga1  4  0.2500  0.3750  0.1536  1
  S  S2  4  0.2500  0.0822  0.5102  1
  S  S3  4  0.2500  0.2806  0.9894  1
  S  S4  4  0.2500  0.3788  0.5052  1
]