data_[Tb12B4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  B  2.0400  0.8500  0.4100
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.1510]
_cell_length_b [13.7158]
_cell_length_c [6.6023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tb3BSe6]
_chemical_formula_sum '[Tb12 B4 Se24]'
_cell_volume [1009.7945]
_cell_formula_units_Z [4]
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  8  0.1815  0.0998  0.0104  1.0
  Tb  Tb1  4  0.0000  0.4020  0.1215  1.0
  B  B2  4  0.0000  0.1967  0.4646  1.0
  Se  Se3  8  0.1518  0.2580  0.3242  1.0
  Se  Se4  8  0.1628  0.4648  0.8167  1.0
  Se  Se5  4  0.0000  0.0526  0.3457  1.0
  Se  Se6  4  0.0000  0.2096  0.7800  1.0
]