data_[Ce2Tl2Ni2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Tl  1.6200  1.9000  1.3325
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.9605]
_cell_length_b [3.9943]
_cell_length_c [9.0464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0403]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CeTlNiS3]
_chemical_formula_sum '[Ce2 Tl2 Ni2 S6]'
_cell_volume [309.5668]
_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  0.3206  0.7500  0.8324  1.0
  Tl  Tl1  2  0.1905  0.2500  0.2237  1.0
  Ni  Ni2  2  0.0842  0.2500  0.5785  1.0
  S  S3  2  0.1202  0.2500  0.8474  1.0
  S  S4  2  0.1757  0.7500  0.5202  1.0
  S  S5  2  0.4582  0.7500  0.1571  1.0
]