data_[Ce12Ge2P4S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Ge  2.0100  1.2500  0.7700
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.7885]
_cell_length_b [4.0951]
_cell_length_c [8.1618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9012]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce6GeP2S3]
_chemical_formula_sum '[Ce12 Ge2 P4 S6]'
_cell_volume [579.5433]
_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
[
  Ce  Ce0  4  0.0008  0.0000  0.2572  1
  Ce  Ce1  4  0.1671  0.5000  0.5819  1
  Ce  Ce2  4  0.1691  0.5000  0.0860  1
  Ge  Ge3  2  0.0000  0.5000  0.0000  1
  P  P4  4  0.1671  0.0000  0.3336  1
  S  S5  4  0.1658  0.0000  0.8325  1
  S  S6  2  0.0000  0.5000  0.5000  1
]