data_[Ce12Ge4P2S6]
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 [17.9840]
_cell_length_b [4.1428]
_cell_length_c [8.2473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8089]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce6Ge2PS3]
_chemical_formula_sum '[Ce12 Ge4 P2 S6]'
_cell_volume [599.1782]
_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  0.0020  0.0000  0.7534  1.0
  Ce  Ce1  4  0.1645  0.5000  0.5887  1.0
  Ce  Ce2  4  0.1657  0.5000  0.0771  1.0
  Ge  Ge3  4  0.1665  0.0000  0.3335  1.0
  P  P4  2  0.0000  0.5000  0.0000  1.0
  S  S5  4  0.1674  0.0000  0.8341  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]