data_[Ca8La4Ge4S16Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  La  1.1000  1.9500  1.1720
  Ge  2.0100  1.2500  0.7700
  S  2.5800  1.0000  0.8800
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.6356]
_cell_length_b [17.1951]
_cell_length_c [6.3958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca2LaGeS4Cl3]
_chemical_formula_sum '[Ca8 La4 Ge4 S16 Cl12]'
_cell_volume [1059.6982]
_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  8  0.2159  0.4097  0.9273  1
  La  La1  4  0.0000  0.1880  0.9275  1
  Ge  Ge2  4  0.0000  0.3361  0.5025  1
  S  S3  8  0.1846  0.2750  0.6428  1
  S  S4  4  0.0000  0.3339  0.1494  1
  S  S5  4  0.0000  0.4543  0.6439  1
  Cl  Cl6  8  0.1838  0.0612  0.8259  1
  Cl  Cl7  4  0.0000  0.1218  0.3352  1
]