data_[Cd1Ga2Te3S1]
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
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0653]
_cell_length_b [6.1468]
_cell_length_c [7.1226]
_cell_angle_alpha [115.1686]
_cell_angle_beta [112.7388]
_cell_angle_gamma [91.9030]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CdGa2Te3S]
_chemical_formula_sum '[Cd1 Ga2 Te3 S1]'
_cell_volume [215.3546]
_cell_formula_units_Z [1]
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  1  0.9841  0.9805  0.9920  1
  Ga  Ga1  1  0.5109  0.5072  0.9891  1
  Ga  Ga2  1  0.7388  0.2698  0.5134  1
  Te  Te3  1  0.1284  0.1181  0.7115  1
  Te  Te4  1  0.3826  0.8588  0.2775  1
  Te  Te5  1  0.8904  0.4213  0.2758  1
  S  S6  1  0.6147  0.5942  0.7408  1
]