data_[Ca4Al4Ga4S16]
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 [Cmcm]
_cell_length_a [7.5953]
_cell_length_b [11.4075]
_cell_length_c [7.5177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaAlGaS4]
_chemical_formula_sum '[Ca4 Al4 Ga4 S16]'
_cell_volume [651.3567]
_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  0.5000  0.0000  1.0
  Al  Al1  4  0.0000  0.1378  0.2500  1.0
  Ga  Ga2  4  0.0000  0.1409  0.7500  1.0
  S  S3  8  0.0000  0.2521  0.0035  1.0
  S  S4  8  0.2221  0.0014  0.2500  1.0
]