data_[Tb2Sc2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.7635]
_cell_length_b [3.9553]
_cell_length_c [8.0899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1118]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TbScSe3]
_chemical_formula_sum '[Tb2 Sc2 Se6]'
_cell_volume [247.0072]
_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  2  0.3769  0.2500  0.2261  1.0
  Sc  Sc1  2  0.1481  0.7500  0.6708  1.0
  Se  Se2  2  0.0965  0.7500  0.3228  1.0
  Se  Se3  2  0.3051  0.7500  0.9701  1.0
  Se  Se4  2  0.3746  0.2500  0.6077  1.0
]