data_[Ca4Ge8S16]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.8063]
_cell_length_b [8.0470]
_cell_length_c [6.2502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca(GeS2)2]
_chemical_formula_sum '[Ca4 Ge8 S16]'
_cell_volume [694.3970]
_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  4  0.2293  0.2500  0.5158  1
  Ge  Ge1  4  0.0000  0.0000  0.0000  1
  Ge  Ge2  4  0.0869  0.7500  0.5953  1
  S  S3  8  0.1618  0.5317  0.7486  1
  S  S4  4  0.0620  0.2500  0.2579  1
  S  S5  4  0.0888  0.7500  0.2403  1
]