data_[La12Ge6Se2S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.8923]
_cell_length_b [4.3460]
_cell_length_c [8.7047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3672]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La6Ge3SeS2]
_chemical_formula_sum '[La12 Ge6 Se2 S4]'
_cell_volume [695.3418]
_cell_formula_units_Z [2]
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
[
  La  La0  4  0.0008  0.0000  0.2568  1.0
  La  La1  4  0.1667  0.5000  0.5832  1.0
  La  La2  4  0.1692  0.5000  0.0842  1.0
  Ge  Ge3  4  0.1659  0.0000  0.8320  1.0
  Ge  Ge4  2  0.0000  0.5000  0.5000  1.0
  Se  Se5  2  0.0000  0.5000  0.0000  1.0
  S  S6  4  0.1673  0.0000  0.3340  1.0
]