data_[Ce10Se10S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.2024]
_cell_length_b [5.8819]
_cell_length_c [8.3099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5143]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce5Se5S]
_chemical_formula_sum '[Ce10 Se10 S2]'
_cell_volume [611.9011]
_cell_formula_units_Z [2]
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  4  0.1595  0.0000  0.8336  1
  Ce  Ce1  4  0.1615  0.0000  0.3276  1
  Ce  Ce2  2  0.0000  0.5000  0.0000  1
  Se  Se3  4  0.1660  0.5000  0.8310  1
  Se  Se4  4  0.1700  0.5000  0.3347  1
  Se  Se5  2  0.0000  0.0000  0.5000  1
  S  S6  2  0.0000  0.0000  0.0000  1
]