data_[Sr8Ce4Be4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  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 [4.0108]
_cell_length_b [17.2268]
_cell_length_c [12.4959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sr2CeBeS5]
_chemical_formula_sum '[Sr8 Ce4 Be4 S20]'
_cell_volume [863.3709]
_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
[
  Sr  Sr0  4  0.0000  0.1116  0.6878  1.0
  Sr  Sr1  4  0.0000  0.1149  0.3423  1.0
  Ce  Ce2  4  0.0000  0.1937  0.0295  1.0
  Be  Be3  4  0.0000  0.4403  0.4161  1.0
  S  S4  4  0.0000  0.0383  0.0026  1.0
  S  S5  4  0.0000  0.3004  0.6780  1.0
  S  S6  4  0.0000  0.3174  0.3773  1.0
  S  S7  4  0.0000  0.3482  0.0159  1.0
  S  S8  4  0.0000  0.4990  0.2744  1.0
]