data_[Cd1Ga2Te2S2]
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 [5.9142]
_cell_length_b [6.0457]
_cell_length_c [6.8261]
_cell_angle_alpha [113.3972]
_cell_angle_beta [114.2962]
_cell_angle_gamma [90.4981]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CdGa2(TeS)2]
_chemical_formula_sum '[Cd1 Ga2 Te2 S2]'
_cell_volume [199.7963]
_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  0.9997  0.9807  0.0074  1
  Ga  Ga1  1  0.2785  0.7461  0.4998  1
  Ga  Ga2  1  0.4963  0.5216  0.9959  1
  Te  Te3  1  0.1144  0.1338  0.7104  1
  Te  Te4  1  0.8669  0.3990  0.2898  1
  S  S5  1  0.3909  0.8456  0.2512  1
  S  S6  1  0.6032  0.6232  0.7456  1
]