data_[Tb12Ni2Se6S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Ni  1.9100  1.3500  0.7400
  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 [17.7102]
_cell_length_b [3.9499]
_cell_length_c [8.1989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0621]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb6NiSe3S2]
_chemical_formula_sum '[Tb12 Ni2 Se6 S4]'
_cell_volume [556.3549]
_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
[
  Tb  Tb0  4  0.0024  0.0000  0.2289  1.0
  Tb  Tb1  4  0.1606  0.5000  0.0908  1.0
  Tb  Tb2  4  0.1697  0.5000  0.5716  1.0
  Ni  Ni3  2  0.0000  0.5000  0.0000  1.0
  Se  Se4  4  0.1701  0.0000  0.8311  1.0
  Se  Se5  2  0.0000  0.5000  0.5000  1.0
  S  S6  4  0.1684  0.0000  0.3359  1.0
]