data_[Cd3Ga12As12S3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Ga  1.8100  1.3000  0.7600
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.0859]
_cell_length_b [4.0859]
_cell_length_c [50.2262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CdGa4As4S]
_chemical_formula_sum '[Cd3 Ga12 As12 S3]'
_cell_volume [726.1558]
_cell_formula_units_Z [3]
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
[
  Cd  Cd0  3  0.0000  0.0000  0.0001  1.0
  Ga  Ga1  3  0.0000  0.0000  0.2001  1.0
  Ga  Ga2  3  0.0000  0.0000  0.4014  1.0
  Ga  Ga3  3  0.0000  0.0000  0.5991  1.0
  Ga  Ga4  3  0.0000  0.0000  0.8006  1.0
  As  As5  3  0.0000  0.0000  0.0520  1.0
  As  As6  3  0.0000  0.0000  0.2499  1.0
  As  As7  3  0.0000  0.0000  0.4510  1.0
  As  As8  3  0.0000  0.0000  0.8504  1.0
  S  S9  3  0.0000  0.0000  0.6455  1.0
]