data_[Ca4Al4Ga8S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  Ga  1.8100  1.3000  0.7600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.6259]
_cell_length_b [12.3951]
_cell_length_c [7.1401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1314]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaAl(GaS3)2]
_chemical_formula_sum '[Ca4 Al4 Ga8 S24]'
_cell_volume [1003.2029]
_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
[
  Ca  Ca0  4  0.0000  0.1243  0.2500  1
  Al  Al1  4  0.0000  0.1801  0.7500  1
  Ga  Ga2  8  0.1800  0.4202  0.1404  1
  S  S3  8  0.1145  0.4429  0.4006  1
  S  S4  8  0.1183  0.0633  0.6750  1
  S  S5  8  0.1189  0.2460  0.0656  1
]