data_[Ce12Be4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Be  1.5700  1.0500  0.5900
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.9340]
_cell_length_b [13.4857]
_cell_length_c [6.5028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ce3BeS6]
_chemical_formula_sum '[Ce12 Be4 S24]'
_cell_volume [958.8557]
_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
[
  Ce  Ce0  8  0.1799  0.1042  0.9794  1.0
  Ce  Ce1  4  0.0000  0.3896  0.9036  1.0
  Be  Be2  4  0.0000  0.1962  0.5317  1.0
  S  S3  8  0.1564  0.2607  0.6783  1.0
  S  S4  8  0.1604  0.4775  0.1930  1.0
  S  S5  4  0.0000  0.0463  0.6530  1.0
  S  S6  4  0.0000  0.2173  0.1956  1.0
]