data_[Ce18Mg3S36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Mg  1.3100  1.5000  0.8600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.1547]
_cell_length_b [12.1547]
_cell_length_c [11.1387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ce6MgS12]
_chemical_formula_sum '[Ce18 Mg3 S36]'
_cell_volume [1425.1363]
_cell_formula_units_Z [3]
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  18  0.0544  0.7845  0.6527  1
  Mg  Mg1  3  0.0000  0.0000  0.0000  1
  S  S2  18  0.0365  0.8161  0.3976  1
  S  S3  18  0.0461  0.8390  0.8913  1
]