data_[Ca2Ge2Pb2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ge  2.0100  1.2500  0.7700
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.7367]
_cell_length_b [6.6852]
_cell_length_c [8.0093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2970]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaGePbS4]
_chemical_formula_sum '[Ca2 Ge2 Pb2 S8]'
_cell_volume [344.3960]
_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
[
  Ca  Ca0  2  0.2395  0.7500  0.5607  1.0
  Ge  Ge1  2  0.2378  0.2500  0.3105  1.0
  Pb  Pb2  2  0.2382  0.7500  0.0661  1.0
  S  S3  4  0.0096  0.5039  0.2557  1.0
  S  S4  2  0.4226  0.2500  0.5894  1.0
  S  S5  2  0.4245  0.2500  0.1261  1.0
]