data_[Sr8Ce4Mg4S20]
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
  Mg  1.3100  1.5000  0.8600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1520]
_cell_length_b [17.1011]
_cell_length_c [12.6476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sr2CeMgS5]
_chemical_formula_sum '[Sr8 Ce4 Mg4 S20]'
_cell_volume [898.0226]
_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  0.1021  0.6845  1.0
  Sr  Sr1  4  0.0000  0.1264  0.3024  1.0
  Ce  Ce2  4  0.0000  0.2145  0.0129  1.0
  Mg  Mg3  4  0.0000  0.4733  0.4613  1.0
  S  S4  4  0.0000  0.0584  0.0545  1.0
  S  S5  4  0.0000  0.2806  0.6577  1.0
  S  S6  4  0.0000  0.3062  0.3745  1.0
  S  S7  4  0.0000  0.3724  0.0006  1.0
  S  S8  4  0.0000  0.4972  0.7755  1.0
]