data_[Sr4Ce4S12]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5791]
_cell_length_b [4.1798]
_cell_length_c [15.7537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrCeS3]
_chemical_formula_sum '[Sr4 Ce4 S12]'
_cell_volume [499.0697]
_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  0.1313  0.2500  0.2059  1.0
  Ce  Ce1  4  0.2356  0.7500  0.4566  1.0
  S  S2  4  0.0136  0.2500  0.4051  1.0
  S  S3  4  0.1317  0.7500  0.0531  1.0
  S  S4  4  0.1608  0.2500  0.7918  1.0
]