data_[Ce2Zr6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Zr  1.3300  1.5500  0.8600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.6410]
_cell_length_b [3.6842]
_cell_length_c [10.8227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3679]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ce(ZrS2)3]
_chemical_formula_sum '[Ce2 Zr6 S12]'
_cell_volume [402.6712]
_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  0.0477  0.7500  0.7032  1.0
  Zr  Zr1  2  0.1383  0.7500  0.0754  1.0
  Zr  Zr2  2  0.3168  0.2500  0.4963  1.0
  Zr  Zr3  2  0.4379  0.7500  0.8446  1.0
  S  S4  2  0.0951  0.2500  0.9039  1.0
  S  S5  2  0.1296  0.7500  0.4684  1.0
  S  S6  2  0.2032  0.2500  0.2503  1.0
  S  S7  2  0.2703  0.2500  0.7293  1.0
  S  S8  2  0.3851  0.7500  0.0647  1.0
  S  S9  2  0.4852  0.7500  0.6179  1.0
]