data_[Ce2Lu6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Lu  1.2700  1.7500  1.0010
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.9512]
_cell_length_b [3.9238]
_cell_length_c [11.1905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8611]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ce(LuS2)3]
_chemical_formula_sum '[Ce2 Lu6 S12]'
_cell_volume [455.0395]
_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  2  0.4503  0.7500  0.8046  1.0
  Lu  Lu1  2  0.0575  0.7500  0.6663  1.0
  Lu  Lu2  2  0.1794  0.2500  1.0000  1.0
  Lu  Lu3  2  0.3396  0.7500  0.4130  1.0
  S  S4  2  0.0218  0.7500  0.8878  1.0
  S  S5  2  0.1069  0.7500  0.4422  1.0
  S  S6  2  0.2327  0.2500  0.7705  1.0
  S  S7  2  0.3022  0.2500  0.2504  1.0
  S  S8  2  0.3795  0.7500  0.0362  1.0
  S  S9  2  0.4179  0.2500  0.5921  1.0
]